methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate

C197H210N12O19S2 — CID 157488838

About methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 157488838) has the molecular formula C197H210N12O19S2 and a molecular weight of 3114.05 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 157488838
• Molecular Formula: C197H210N12O19S2
• Molecular Weight: 3114.05 g/mol
• Exact Mass: 3111.53
• IUPAC Name: methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)CC=N4)cc2)C(=O)C2CCCCC2)c1.COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4nc(C)sc4c3)cc2)C(=O)C2CCCCC2)c1.COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4ncoc4c3)cc2)C(=O)C2CCCCC2)c1.COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4ncsc4c3)cc2)C(=O)C2CCCCC2)c1.COC(=O)C1CCCC1c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1.COC(=O)C1CCCCC1c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C36H44N2O3.C35H42N2O3.C32H32N2O3S.C32H32N2O3.C31H30N2O4.C31H30N2O3S/c1-37(2)31-22-20-28(21-23-31)27-18-16-26(17-19-27)25-38(35(39)29-10-5-4-6-11-29)32-13-9-12-30(24-32)33-14-7-8-15-34(33)36(40)41-3;1-36(2)30-21-19-27(20-22-30)26-17-15-25(16-18-26)24-37(34(38)28-9-5-4-6-10-28)31-12-7-11-29(23-31)32-13-8-14-33(32)35(39)40-3;1-22-33-29-17-16-27(20-30(29)38-22)25-14-11-24(12-15-25)21-34(32(36)26-8-4-3-5-9-26)28-10-6-7-23(19-28)13-18-31(35)37-2;1-37-31(35)17-12-23-6-5-9-29(20-23)34(32(36)26-7-3-2-4-8-26)22-24-10-13-25(14-11-24)27-15-16-30-28(21-27)18-19-33-30;2*1-36-30(34)17-12-22-6-5-9-27(18-22)33(31(35)25-7-3-2-4-8-25)20-23-10-13-24(14-11-23)26-15-16-28-29(19-26)37-21-32-28/h9,12-13,16-24,29,33-34H,4-8,10-11,14-15,25H2,1-3H3;7,11-12,15-23,28,32-33H,4-6,8-10,13-14,24H2,1-3H3;6-7,10-20,26H,3-5,8-9,21H2,1-2H3;5-6,9-17,19-21,26H,2-4,7-8,18,22H2,1H3;2*5-6,9-19,21,25H,2-4,7-8,20H2,1H3/b;;18-13+;3*17-12+
• InChIKey: BXAMGKTUCWSAJZ-WUKRSXKFSA-N
• XLogP: 44.11
• TPSA: 350.31 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3114.05
LogP ≤ 5	44.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 157488838) is methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)CC=N4)cc2)C(=O)C2CCCCC2)c1.COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4nc(C)sc4c3)cc2)C(=O)C2CCCCC2)c1.COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4ncoc4c3)cc2)C(=O)C2CCCCC2)c1.COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4ncsc4c3)cc2)C(=O)C2CCCCC2)c1.COC(=O)C1CCCC1c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1.COC(=O)C1CCCCC1c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is BXAMGKTUCWSAJZ-WUKRSXKFSA-N. The full InChI is InChI=1S/C36H44N2O3.C35H42N2O3.C32H32N2O3S.C32H32N2O3.C31H30N2O4.C31H30N2O3S/c1-37(2)31-22-20-28(21-23-31)27-18-16-26(17-19-27)25-38(35(39)29-10-5-4-6-11-29)32-13-9-12-30(24-32)33-14-7-8-15-34(33)36(40)41-3;1-36(2)30-21-19-27(20-22-30)26-17-15-25(16-18-26)24-37(34(38)28-9-5-4-6-10-28)31-12-7-11-29(23-31)32-13-8-14-33(32)35(39)40-3;1-22-33-29-17-16-27(20-30(29)38-22)25-14-11-24(12-15-25)21-34(32(36)26-8-4-3-5-9-26)28-10-6-7-23(19-28)13-18-31(35)37-2;1-37-31(35)17-12-23-6-5-9-29(20-23)34(32(36)26-7-3-2-4-8-26)22-24-10-13-25(14-11-24)27-15-16-30-28(21-27)18-19-33-30;2*1-36-30(34)17-12-22-6-5-9-27(18-22)33(31(35)25-7-3-2-4-8-25)20-23-10-13-24(14-11-23)26-15-16-28-29(19-26)37-21-32-28/h9,12-13,16-24,29,33-34H,4-8,10-11,14-15,25H2,1-3H3;7,11-12,15-23,28,32-33H,4-6,8-10,13-14,24H2,1-3H3;6-7,10-20,26H,3-5,8-9,21H2,1-2H3;5-6,9-17,19-21,26H,2-4,7-8,18,22H2,1H3;2*5-6,9-19,21,25H,2-4,7-8,20H2,1H3/b;;18-13+;3*17-12+.

What are the key properties of methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 3114.05 g/mol, XLogP of 44.11, 44 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[4-(1,3-benzothiazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[4-(1,3-benzoxazol-6-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 157488838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).