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

C30H31N3OS — CID 20948084

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

7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 20948084) has the molecular formula C30H31N3OS and a molecular weight of 481.67 g/mol. Its IUPAC name is 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-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: 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 20948084
• Molecular Formula: C30H31N3OS
• Molecular Weight: 481.67 g/mol
• Exact Mass: 481.22
• IUPAC Name: 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1ccc(CNC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C30H31N3OS/c1-20-12-14-22(15-13-20)18-31-30(34)33-19-25-24-9-3-4-11-27(24)35-29(25)32-16-6-10-26(32)28(33)23-8-5-7-21(2)17-23/h5-8,10,12-17,28H,3-4,9,11,18-19H2,1-2H3,(H,31,34)
• InChIKey: AJUBMQMWRIULMR-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.67
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-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 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 20948084) is 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-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 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-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 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccc(CNC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2c2cccc(C)c2)cc1.

What is the InChIKey of 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-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 AJUBMQMWRIULMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3OS/c1-20-12-14-22(15-13-20)18-31-30(34)33-19-25-24-9-3-4-11-27(24)35-29(25)32-16-6-10-26(32)28(33)23-8-5-7-21(2)17-23/h5-8,10,12-17,28H,3-4,9,11,18-19H2,1-2H3,(H,31,34).

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

7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-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 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-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 20948084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).