(7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C30H31N3OS — CID 92502060

About (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92502060) has the molecular formula C30H31N3OS and a molecular weight of 481.67 g/mol. Its IUPAC name is (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92502060
• Molecular Formula: C30H31N3OS
• Molecular Weight: 481.67 g/mol
• Exact Mass: 481.22
• IUPAC Name: (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)c(C)c2)CCCC4)cc1
• InChI: InChI=1S/C30H31N3OS/c1-19-10-13-22(14-11-19)28-26-8-6-16-32(26)29-25(24-7-4-5-9-27(24)35-29)18-33(28)30(34)31-23-15-12-20(2)21(3)17-23/h6,8,10-17,28H,4-5,7,9,18H2,1-3H3,(H,31,34)/t28-/m0/s1
• InChIKey: ZDOSCXASGQHYCF-NDEPHWFRSA-N
• XLogP: 7.48
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.67
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92502060) is (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)c(C)c2)CCCC4)cc1.

What is the InChIKey of (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is ZDOSCXASGQHYCF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N3OS/c1-19-10-13-22(14-11-19)28-26-8-6-16-32(26)29-25(24-7-4-5-9-27(24)35-29)18-33(28)30(34)31-23-15-12-20(2)21(3)17-23/h6,8,10-17,28H,4-5,7,9,18H2,1-3H3,(H,31,34)/t28-/m0/s1.

What are the key properties of (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 481.67 g/mol, XLogP of 7.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92502060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).