N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C33H31N3O2S — CID 23596062

About N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 23596062) has the molecular formula C33H31N3O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• PubChem CID: 23596062
• Molecular Formula: C33H31N3O2S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• SMILES: CC1(C(=O)Nc2nc(-c3cccc(C(=O)NC4CCCC4)c3)cs2)CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C33H31N3O2S/c1-33(18-27-23-13-4-6-15-25(23)29(33)26-16-7-5-14-24(26)27)31(38)36-32-35-28(19-39-32)20-9-8-10-21(17-20)30(37)34-22-11-2-3-12-22/h4-10,13-17,19,22,27,29H,2-3,11-12,18H2,1H3,(H,34,37)(H,35,36,38)
• InChIKey: PFABYXSJJPMDKX-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The IUPAC name of N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 23596062) is N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

What is the SMILES notation for N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The canonical SMILES for N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC1(C(=O)Nc2nc(-c3cccc(C(=O)NC4CCCC4)c3)cs2)CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The InChIKey is PFABYXSJJPMDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2S/c1-33(18-27-23-13-4-6-15-25(23)29(33)26-16-7-5-14-24(26)27)31(38)36-32-35-28(19-39-32)20-9-8-10-21(17-20)30(37)34-22-11-2-3-12-22/h4-10,13-17,19,22,27,29H,2-3,11-12,18H2,1H3,(H,34,37)(H,35,36,38).

What are the key properties of N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(cyclopentylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 23596062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).