N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]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

C35H28ClN3O2S — CID 23596115

About N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]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-[(4-chlorophenyl)methylcarbamoyl]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 23596115) has the molecular formula C35H28ClN3O2S and a molecular weight of 590.15 g/mol. Its IUPAC name is N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]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-[(4-chlorophenyl)methylcarbamoyl]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: 23596115
• Molecular Formula: C35H28ClN3O2S
• Molecular Weight: 590.15 g/mol
• Exact Mass: 589.16
• IUPAC Name: N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]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)NCc4ccc(Cl)cc4)c3)cs2)CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C35H28ClN3O2S/c1-35(18-29-25-9-2-4-11-27(25)31(35)28-12-5-3-10-26(28)29)33(41)39-34-38-30(20-42-34)22-7-6-8-23(17-22)32(40)37-19-21-13-15-24(36)16-14-21/h2-17,20,29,31H,18-19H2,1H3,(H,37,40)(H,38,39,41)
• InChIKey: OWKFAQFHKADFJI-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.15
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]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-[(4-chlorophenyl)methylcarbamoyl]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 23596115) is N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]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-[(4-chlorophenyl)methylcarbamoyl]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-[(4-chlorophenyl)methylcarbamoyl]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)NCc4ccc(Cl)cc4)c3)cs2)CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]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 OWKFAQFHKADFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN3O2S/c1-35(18-29-25-9-2-4-11-27(25)31(35)28-12-5-3-10-26(28)29)33(41)39-34-38-30(20-42-34)22-7-6-8-23(17-22)32(40)37-19-21-13-15-24(36)16-14-21/h2-17,20,29,31H,18-19H2,1H3,(H,37,40)(H,38,39,41).

What are the key properties of N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]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-[(4-chlorophenyl)methylcarbamoyl]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 590.15 g/mol, XLogP of 8.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(4-chlorophenyl)methylcarbamoyl]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 23596115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).