(7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C27H25ClN4OS — CID 93058537

About (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 93058537) has the molecular formula C27H25ClN4OS and a molecular weight of 489.04 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 93058537
• Molecular Formula: C27H25ClN4OS
• Molecular Weight: 489.04 g/mol
• Exact Mass: 488.14
• IUPAC Name: (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CN1CCc2c(sc3c2CN(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)c2cccn2-3)C1
• InChI: InChI=1S/C27H25ClN4OS/c1-30-15-13-21-22-16-32(27(33)29-20-6-3-2-4-7-20)25(18-9-11-19(28)12-10-18)23-8-5-14-31(23)26(22)34-24(21)17-30/h2-12,14,25H,13,15-17H2,1H3,(H,29,33)/t25-/m0/s1
• InChIKey: LQLZEZQQHFGNTL-VWLOTQADSA-N
• XLogP: 6.32
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.04
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 93058537) is (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CN1CCc2c(sc3c2CN(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)c2cccn2-3)C1.

What is the InChIKey of (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is LQLZEZQQHFGNTL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25ClN4OS/c1-30-15-13-21-22-16-32(27(33)29-20-6-3-2-4-7-20)25(18-9-11-19(28)12-10-18)23-8-5-14-31(23)26(22)34-24(21)17-30/h2-12,14,25H,13,15-17H2,1H3,(H,29,33)/t25-/m0/s1.

What are the key properties of (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 489.04 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 93058537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).