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

C165H178N10O16S — CID 160866167

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

methyl (E)-3-[3-[[[4-(1,3-benzothiazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 160866167) has the molecular formula C165H178N10O16S and a molecular weight of 2594.39 g/mol. Its IUPAC name is methyl (E)-3-[3-[[[4-(1,3-benzothiazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[[4-(1,3-benzothiazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 160866167
• Molecular Formula: C165H178N10O16S
• Molecular Weight: 2594.39 g/mol
• Exact Mass: 2592.35
• IUPAC Name: methyl (E)-3-[3-[[[4-(1,3-benzothiazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1CCCCC1)c1cccc(C2CCCC2C(=O)OC)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1CCCCC1)c1cccc(C2CCCCC2C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(c2)CC=N3)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3ncoc3c2)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3ncsc3c2)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1
• InChI: InChI=1S/C36H44N2O3.C35H42N2O3.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;1-37-31(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;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;;3*17-12+/i25D;24D;22D;2*20D
• InChIKey: SLDMCUJBPJJBCL-FBSLBQODSA-N
• XLogP: 36.54
• TPSA: 290.81 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2594.39
LogP ≤ 5	36.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of methyl (E)-3-[3-[[[4-(1,3-benzothiazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 160866167) is methyl (E)-3-[3-[[[4-(1,3-benzothiazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-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]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[[[4-(1,3-benzothiazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is [2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1CCCCC1)c1cccc(C2CCCC2C(=O)OC)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)C1CCCCC1)c1cccc(C2CCCCC2C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3c(c2)CC=N3)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3ncoc3c2)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.[2H]C(c1ccc(-c2ccc3ncsc3c2)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)OC)c1.

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

The InChIKey is SLDMCUJBPJJBCL-FBSLBQODSA-N. The full InChI is InChI=1S/C36H44N2O3.C35H42N2O3.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;1-37-31(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;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;;3*17-12+/i25D;24D;22D;2*20D.

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

methyl (E)-3-[3-[[[4-(1,3-benzothiazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 2594.39 g/mol, XLogP of 36.54, 37 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[[4-(1,3-benzothiazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[4-(1,3-benzoxazol-6-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclohexane-1-carboxylate;methyl 2-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]cyclopentane-1-carboxylate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 160866167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).