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

C37H33N3O2S — CID 23596342

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

15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 23596342) has the molecular formula C37H33N3O2S and a molecular weight of 583.76 g/mol. Its IUPAC name is 15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

• Compound Name: 15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• PubChem CID: 23596342
• Molecular Formula: C37H33N3O2S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.23
• IUPAC Name: 15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• SMILES: CC(CNC(=O)c1ccc(-c2csc(NC(=O)C3(C)CC4c5ccccc5C3c3ccccc34)n2)cc1)c1ccccc1
• InChI: InChI=1S/C37H33N3O2S/c1-23(24-10-4-3-5-11-24)21-38-34(41)26-18-16-25(17-19-26)32-22-43-36(39-32)40-35(42)37(2)20-31-27-12-6-8-14-29(27)33(37)30-15-9-7-13-28(30)31/h3-19,22-23,31,33H,20-21H2,1-2H3,(H,38,41)(H,39,40,42)
• InChIKey: DIODOHFOUWSSNN-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 23596342) is 15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

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

The canonical SMILES for 15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC(CNC(=O)c1ccc(-c2csc(NC(=O)C3(C)CC4c5ccccc5C3c3ccccc34)n2)cc1)c1ccccc1.

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

The InChIKey is DIODOHFOUWSSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O2S/c1-23(24-10-4-3-5-11-24)21-38-34(41)26-18-16-25(17-19-26)32-22-43-36(39-32)40-35(42)37(2)20-31-27-12-6-8-14-29(27)33(37)30-15-9-7-13-28(30)31/h3-19,22-23,31,33H,20-21H2,1-2H3,(H,38,41)(H,39,40,42).

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

15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 583.76 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-N-[4-[4-(2-phenylpropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 23596342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).