5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C115H126N32O4S4 — CID 160670088

IUPAC5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESC/N=c1/c(C(=O)NCc2cnc(C)cn2)c2sc3ccccc3n2c2nc(N3CCCN(C)CC3)ccc12.CCC/N=c1/c(C(=O)NCc2cnc(C)cn2)c2sc3ccccc3n2c2nc(N3CCCN(C)CC3)ccc12.Cc1cnc(CNC(=O)c2/c(=N/C(C)C)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.[H]/N=c1/c(C(=O)NCc2cnc(C)cn2)c2sc3ccccc3n2c2nc(N3CCCN(C)CC3)ccc12
InChIInChI=1S/2C30H34N8OS.C28H30N8OS.C27H28N8OS/c1-19(2)34-27-22-10-11-25(37-13-7-12-36(4)14-15-37)35-28(22)38-23-8-5-6-9-24(23)40-30(38)26(27)29(39)33-18-21-17-31-20(3)16-32-21;1-4-12-31-27-22-10-11-25(37-14-7-13-36(3)15-16-37)35-28(22)38-23-8-5-6-9-24(23)40-30(38)26(27)29(39)34-19-21-18-32-20(2)17-33-21;1-18-15-31-19(16-30-18)17-32-27(37)24-25(29-2)20-9-10-23(35-12-6-11-34(3)13-14-35)33-26(20)36-21-7-4-5-8-22(21)38-28(24)36;1-17-14-30-18(15-29-17)16-31-26(36)23-24(28)19-8-9-22(34-11-5-10-33(2)12-13-34)32-25(19)35-20-6-3-4-7-21(20)37-27(23)35/h5-6,8-11,16-17,19H,7,12-15,18H2,1-4H3,(H,33,39);5-6,8-11,17-18H,4,7,12-16,19H2,1-3H3,(H,34,39);4-5,7-10,15-16H,6,11-14,17H2,1-3H3,(H,32,37);3-4,6-9,14-15,28H,5,10-13,16H2,1-2H3,(H,31,36)/b34-27+;31-27+;29-25+;28-24+
InChIKeyRMUWYDGPLAFNPD-RJVNQLRZSA-N
MW2148.76 g/mol
LogP15.12
Rot. Bonds19

About 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 160670088) has the molecular formula C115H126N32O4S4 and a molecular weight of 2148.76 g/mol. Its IUPAC name is 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID160670088
Molecular FormulaC115H126N32O4S4
Molecular Weight2148.76 g/mol
Exact Mass2146.95
IUPAC Name5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESC/N=c1/c(C(=O)NCc2cnc(C)cn2)c2sc3ccccc3n2c2nc(N3CCCN(C)CC3)ccc12.CCC/N=c1/c(C(=O)NCc2cnc(C)cn2)c2sc3ccccc3n2c2nc(N3CCCN(C)CC3)ccc12.Cc1cnc(CNC(=O)c2/c(=N/C(C)C)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.[H]/N=c1/c(C(=O)NCc2cnc(C)cn2)c2sc3ccccc3n2c2nc(N3CCCN(C)CC3)ccc12
InChIInChI=1S/2C30H34N8OS.C28H30N8OS.C27H28N8OS/c1-19(2)34-27-22-10-11-25(37-13-7-12-36(4)14-15-37)35-28(22)38-23-8-5-6-9-24(23)40-30(38)26(27)29(39)33-18-21-17-31-20(3)16-32-21;1-4-12-31-27-22-10-11-25(37-14-7-13-36(3)15-16-37)35-28(22)38-23-8-5-6-9-24(23)40-30(38)26(27)29(39)34-19-21-18-32-20(2)17-33-21;1-18-15-31-19(16-30-18)17-32-27(37)24-25(29-2)20-9-10-23(35-12-6-11-34(3)13-14-35)33-26(20)36-21-7-4-5-8-22(21)38-28(24)36;1-17-14-30-18(15-29-17)16-31-26(36)23-24(28)19-8-9-22(34-11-5-10-33(2)12-13-34)32-25(19)35-20-6-3-4-7-21(20)37-27(23)35/h5-6,8-11,16-17,19H,7,12-15,18H2,1-4H3,(H,33,39);5-6,8-11,17-18H,4,7,12-16,19H2,1-3H3,(H,34,39);4-5,7-10,15-16H,6,11-14,17H2,1-3H3,(H,32,37);3-4,6-9,14-15,28H,5,10-13,16H2,1-2H3,(H,31,36)/b34-27+;31-27+;29-25+;28-24+
InChIKeyRMUWYDGPLAFNPD-RJVNQLRZSA-N
XLogP15.12
TPSA375.57 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds19
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002148.76
LogP ≤ 515.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 160670088) is 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is C/N=c1/c(C(=O)NCc2cnc(C)cn2)c2sc3ccccc3n2c2nc(N3CCCN(C)CC3)ccc12.CCC/N=c1/c(C(=O)NCc2cnc(C)cn2)c2sc3ccccc3n2c2nc(N3CCCN(C)CC3)ccc12.Cc1cnc(CNC(=O)c2/c(=N/C(C)C)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1.[H]/N=c1/c(C(=O)NCc2cnc(C)cn2)c2sc3ccccc3n2c2nc(N3CCCN(C)CC3)ccc12.
What is the InChIKey of 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is RMUWYDGPLAFNPD-RJVNQLRZSA-N. The full InChI is InChI=1S/2C30H34N8OS.C28H30N8OS.C27H28N8OS/c1-19(2)34-27-22-10-11-25(37-13-7-12-36(4)14-15-37)35-28(22)38-23-8-5-6-9-24(23)40-30(38)26(27)29(39)33-18-21-17-31-20(3)16-32-21;1-4-12-31-27-22-10-11-25(37-14-7-13-36(3)15-16-37)35-28(22)38-23-8-5-6-9-24(23)40-30(38)26(27)29(39)34-19-21-18-32-20(2)17-33-21;1-18-15-31-19(16-30-18)17-32-27(37)24-25(29-2)20-9-10-23(35-12-6-11-34(3)13-14-35)33-26(20)36-21-7-4-5-8-22(21)38-28(24)36;1-17-14-30-18(15-29-17)16-31-26(36)23-24(28)19-8-9-22(34-11-5-10-33(2)12-13-34)32-25(19)35-20-6-3-4-7-21(20)37-27(23)35/h5-6,8-11,16-17,19H,7,12-15,18H2,1-4H3,(H,33,39);5-6,8-11,17-18H,4,7,12-16,19H2,1-3H3,(H,34,39);4-5,7-10,15-16H,6,11-14,17H2,1-3H3,(H,32,37);3-4,6-9,14-15,28H,5,10-13,16H2,1-2H3,(H,31,36)/b34-27+;31-27+;29-25+;28-24+.
What are the key properties of 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 2148.76 g/mol, XLogP of 15.12, 19 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-5-methylimino-N-[(5-methylpyrazin-2-yl)methyl]-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propan-2-ylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-propylimino-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 160670088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).