N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate

C135H132ClN21O31S11 — CID 159497363

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate (PubChem CID 159497363) has the molecular formula C135H132ClN21O31S11 and a molecular weight of 2933.85 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate.

Molecular Properties

• Compound Name: N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate
• PubChem CID: 159497363
• Molecular Formula: C135H132ClN21O31S11
• Molecular Weight: 2933.85 g/mol
• Exact Mass: 2930.61
• IUPAC Name: N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate
• SMILES: CN(C)CCCOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)nc1.CNC.CO.CS(=O)(=O)OCCCOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)nc1.O=C(NCc1cnc(-c2ccc(OCCCO)cn2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.O=C(NCc1cnc(-c2ccc(OCCCOC3CCCCO3)cn2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.O=C(NCc1cnc(Cl)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.[2H]CC
• InChI: InChI=1S/C31H30N4O7S2.C28H27N5O5S2.C27H24N4O8S3.C26H22N4O6S2.C18H12ClN3O4S2.C2H7N.C2H6.CH4O/c36-29(20-9-12-27-25(16-20)35-30(37)23-6-1-2-7-26(23)44(27,38)39)33-18-22-19-34-31(43-22)24-11-10-21(17-32-24)40-14-5-15-42-28-8-3-4-13-41-28;1-33(2)12-5-13-38-19-9-10-22(29-15-19)28-31-17-20(39-28)16-30-26(34)18-8-11-25-23(14-18)32-27(35)21-6-3-4-7-24(21)40(25,36)37;1-41(34,35)39-12-4-11-38-18-8-9-21(28-14-18)27-30-16-19(40-27)15-29-25(32)17-7-10-24-22(13-17)31-26(33)20-5-2-3-6-23(20)42(24,36)37;31-10-3-11-36-17-7-8-20(27-13-17)26-29-15-18(37-26)14-28-24(32)16-6-9-23-21(12-16)30-25(33)19-4-1-2-5-22(19)38(23,34)35;19-18-21-9-11(27-18)8-20-16(23)10-5-6-15-13(7-10)22-17(24)12-3-1-2-4-14(12)28(15,25)26;1-3-2;2*1-2/h1-2,6-7,9-12,16-17,19,28H,3-5,8,13-15,18H2,(H,33,36)(H,35,37);3-4,6-11,14-15,17H,5,12-13,16H2,1-2H3,(H,30,34)(H,32,35);2-3,5-10,13-14,16H,4,11-12,15H2,1H3,(H,29,32)(H,31,33);1-2,4-9,12-13,15,31H,3,10-11,14H2,(H,28,32)(H,30,33);1-7,9H,8H2,(H,20,23)(H,22,24);3H,1-2H3;1-2H3;2H,1H3/i;;;;;;1D
• InChIKey: LYYJOMHKMMWKFW-IDEIXCOCSA-N
• XLogP: 18.88
• TPSA: 732.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 47
• Rotatable Bonds: 40
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2933.85
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate?

The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate (CID 159497363) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate.

What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate?

The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate is CN(C)CCCOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)nc1.CNC.CO.CS(=O)(=O)OCCCOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)nc1.O=C(NCc1cnc(-c2ccc(OCCCO)cn2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.O=C(NCc1cnc(-c2ccc(OCCCOC3CCCCO3)cn2)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.O=C(NCc1cnc(Cl)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.[2H]CC.

What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate?

The InChIKey is LYYJOMHKMMWKFW-IDEIXCOCSA-N. The full InChI is InChI=1S/C31H30N4O7S2.C28H27N5O5S2.C27H24N4O8S3.C26H22N4O6S2.C18H12ClN3O4S2.C2H7N.C2H6.CH4O/c36-29(20-9-12-27-25(16-20)35-30(37)23-6-1-2-7-26(23)44(27,38)39)33-18-22-19-34-31(43-22)24-11-10-21(17-32-24)40-14-5-15-42-28-8-3-4-13-41-28;1-33(2)12-5-13-38-19-9-10-22(29-15-19)28-31-17-20(39-28)16-30-26(34)18-8-11-25-23(14-18)32-27(35)21-6-3-4-7-24(21)40(25,36)37;1-41(34,35)39-12-4-11-38-18-8-9-21(28-14-18)27-30-16-19(40-27)15-29-25(32)17-7-10-24-22(13-17)31-26(33)20-5-2-3-6-23(20)42(24,36)37;31-10-3-11-36-17-7-8-20(27-13-17)26-29-15-18(37-26)14-28-24(32)16-6-9-23-21(12-16)30-25(33)19-4-1-2-5-22(19)38(23,34)35;19-18-21-9-11(27-18)8-20-16(23)10-5-6-15-13(7-10)22-17(24)12-3-1-2-4-14(12)28(15,25)26;1-3-2;2*1-2/h1-2,6-7,9-12,16-17,19,28H,3-5,8,13-15,18H2,(H,33,36)(H,35,37);3-4,6-11,14-15,17H,5,12-13,16H2,1-2H3,(H,30,34)(H,32,35);2-3,5-10,13-14,16H,4,11-12,15H2,1H3,(H,29,32)(H,31,33);1-2,4-9,12-13,15,31H,3,10-11,14H2,(H,28,32)(H,30,33);1-7,9H,8H2,(H,20,23)(H,22,24);3H,1-2H3;1-2H3;2H,1H3/i;;;;;;1D;.

What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate?

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate has a molecular weight of 2933.85 g/mol, XLogP of 18.88, 40 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;deuterioethane;N-[[2-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[2-[5-(3-hydroxypropoxy)-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;methanol;N-methylmethanamine;N-[[2-[5-[3-(oxan-2-yloxy)propoxy]-2-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;3-[[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]oxy]propyl methanesulfonate is sourced from PubChem (CID 159497363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).