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

C26H28ClN3OS — CID 92873323

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

(7S)-7-(3-chlorophenyl)-N-cyclopentyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873323) has the molecular formula C26H28ClN3OS and a molecular weight of 466.05 g/mol. Its IUPAC name is (7S)-7-(3-chlorophenyl)-N-cyclopentyl-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)-7-(3-chlorophenyl)-N-cyclopentyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92873323
• Molecular Formula: C26H28ClN3OS
• Molecular Weight: 466.05 g/mol
• Exact Mass: 465.16
• IUPAC Name: (7S)-7-(3-chlorophenyl)-N-cyclopentyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: O=C(NC1CCCC1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C26H28ClN3OS/c27-18-8-5-7-17(15-18)24-22-12-6-14-29(22)25-21(20-11-3-4-13-23(20)32-25)16-30(24)26(31)28-19-9-1-2-10-19/h5-8,12,14-15,19,24H,1-4,9-11,13,16H2,(H,28,31)/t24-/m0/s1
• InChIKey: NYWLHLDSAKRENZ-DEOSSOPVSA-N
• XLogP: 6.63
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.05
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-chlorophenyl)-N-cyclopentyl-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)-7-(3-chlorophenyl)-N-cyclopentyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873323) is (7S)-7-(3-chlorophenyl)-N-cyclopentyl-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)-7-(3-chlorophenyl)-N-cyclopentyl-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)-7-(3-chlorophenyl)-N-cyclopentyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is O=C(NC1CCCC1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of (7S)-7-(3-chlorophenyl)-N-cyclopentyl-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 NYWLHLDSAKRENZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClN3OS/c27-18-8-5-7-17(15-18)24-22-12-6-14-29(22)25-21(20-11-3-4-13-23(20)32-25)16-30(24)26(31)28-19-9-1-2-10-19/h5-8,12,14-15,19,24H,1-4,9-11,13,16H2,(H,28,31)/t24-/m0/s1.

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

(7S)-7-(3-chlorophenyl)-N-cyclopentyl-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 466.05 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-chlorophenyl)-N-cyclopentyl-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 92873323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).