2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone

C104H109Cl6N11O4S4 — CID 159954100

About 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone

2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone (PubChem CID 159954100) has the molecular formula C104H109Cl6N11O4S4 and a molecular weight of 1918.07 g/mol. Its IUPAC name is 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone
• PubChem CID: 159954100
• Molecular Formula: C104H109Cl6N11O4S4
• Molecular Weight: 1918.07 g/mol
• Exact Mass: 1913.57
• IUPAC Name: 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone
• SMILES: Cc1cc2c(s1)-c1c(c(C(=O)NCC3CCC4CC3C4(C)C)nn1-c1ccc(Cl)cc1Cl)C2.Cc1cc2c(s1)CCCC1=C2c2c(c(C(=O)NCC3CCC4CC3C4(C)C)nn2-c2ccc(Cl)cc2Cl)C1.Cc1cc2c(s1)Cc1c(C(=O)CN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2.Cc1ccc(Cn2nc(C(=O)CC3CCCCC3)c3c2-c2cc(C)sc2C3)cc1
• InChI: InChI=1S/C31H33Cl2N3OS.C26H27Cl2N3OS.C25H28N2OS.C22H21Cl2N3OS/c1-16-11-21-26(38-16)6-4-5-17-12-22-28(30(37)34-15-18-7-8-19-13-23(18)31(19,2)3)35-36(29(22)27(17)21)25-10-9-20(32)14-24(25)33;1-13-8-15-9-18-22(25(32)29-12-14-4-5-16-10-19(14)26(16,2)3)30-31(23(18)24(15)33-13)21-7-6-17(27)11-20(21)28;1-16-8-10-19(11-9-16)15-27-25-20-12-17(2)29-23(20)14-21(25)24(26-27)22(28)13-18-6-4-3-5-7-18;1-13-9-15-20(29-13)11-16-21(19(28)12-26-7-3-2-4-8-26)25-27(22(15)16)18-6-5-14(23)10-17(18)24/h9-11,14,18-19,23H,4-8,12-13,15H2,1-3H3,(H,34,37);6-8,11,14,16,19H,4-5,9-10,12H2,1-3H3,(H,29,32);8-12,18H,3-7,13-15H2,1-2H3;5-6,9-10H,2-4,7-8,11-12H2,1H3
• InChIKey: OCMKYIJCAUERFI-UHFFFAOYSA-N
• XLogP: 27.09
• TPSA: 166.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.07
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone (CID 159954100) is 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone is Cc1cc2c(s1)-c1c(c(C(=O)NCC3CCC4CC3C4(C)C)nn1-c1ccc(Cl)cc1Cl)C2.Cc1cc2c(s1)CCCC1=C2c2c(c(C(=O)NCC3CCC4CC3C4(C)C)nn2-c2ccc(Cl)cc2Cl)C1.Cc1cc2c(s1)Cc1c(C(=O)CN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2.Cc1ccc(Cn2nc(C(=O)CC3CCCCC3)c3c2-c2cc(C)sc2C3)cc1.

What is the InChIKey of 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone?

The InChIKey is OCMKYIJCAUERFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3OS.C26H27Cl2N3OS.C25H28N2OS.C22H21Cl2N3OS/c1-16-11-21-26(38-16)6-4-5-17-12-22-28(30(37)34-15-18-7-8-19-13-23(18)31(19,2)3)35-36(29(22)27(17)21)25-10-9-20(32)14-24(25)33;1-13-8-15-9-18-22(25(32)29-12-14-4-5-16-10-19(14)26(16,2)3)30-31(23(18)24(15)33-13)21-7-6-17(27)11-20(21)28;1-16-8-10-19(11-9-16)15-27-25-20-12-17(2)29-23(20)14-21(25)24(26-27)22(28)13-18-6-4-3-5-7-18;1-13-9-15-20(29-13)11-16-21(19(28)12-26-7-3-2-4-8-26)25-27(22(15)16)18-6-5-14(23)10-17(18)24/h9-11,14,18-19,23H,4-8,12-13,15H2,1-3H3,(H,34,37);6-8,11,14,16,19H,4-5,9-10,12H2,1-3H3,(H,29,32);8-12,18H,3-7,13-15H2,1-2H3;5-6,9-10H,2-4,7-8,11-12H2,1H3.

What are the key properties of 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone?

2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone has a molecular weight of 1918.07 g/mol, XLogP of 27.09, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[10-methyl-3-[(4-methylphenyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]ethanone;15-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide;3-(2,4-dichlorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-10-methyl-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide;1-[3-(2,4-dichlorophenyl)-10-methyl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 159954100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).