N-[4-[3-(benzylcarbamoyl)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

C35H29N3O2S — CID 23596107

About N-[4-[3-(benzylcarbamoyl)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-(benzylcarbamoyl)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 23596107) has the molecular formula C35H29N3O2S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[4-[3-(benzylcarbamoyl)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-(benzylcarbamoyl)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: 23596107
• Molecular Formula: C35H29N3O2S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.20
• IUPAC Name: N-[4-[3-(benzylcarbamoyl)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)NCc4ccccc4)c3)cs2)CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C35H29N3O2S/c1-35(19-29-25-14-5-7-16-27(25)31(35)28-17-8-6-15-26(28)29)33(40)38-34-37-30(21-41-34)23-12-9-13-24(18-23)32(39)36-20-22-10-3-2-4-11-22/h2-18,21,29,31H,19-20H2,1H3,(H,36,39)(H,37,38,40)
• InChIKey: OERKVAXUUBYFJO-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(benzylcarbamoyl)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-(benzylcarbamoyl)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 23596107) is N-[4-[3-(benzylcarbamoyl)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-(benzylcarbamoyl)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-(benzylcarbamoyl)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)NCc4ccccc4)c3)cs2)CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of N-[4-[3-(benzylcarbamoyl)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 OERKVAXUUBYFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O2S/c1-35(19-29-25-14-5-7-16-27(25)31(35)28-17-8-6-15-26(28)29)33(40)38-34-37-30(21-41-34)23-12-9-13-24(18-23)32(39)36-20-22-10-3-2-4-11-22/h2-18,21,29,31H,19-20H2,1H3,(H,36,39)(H,37,38,40).

What are the key properties of N-[4-[3-(benzylcarbamoyl)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-(benzylcarbamoyl)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 555.70 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(benzylcarbamoyl)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 23596107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).