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

C31H29N3O2S — CID 142854056

About 15-ethyl-N-[4-[4-(ethylcarbamoyl)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-ethyl-N-[4-[4-(ethylcarbamoyl)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 142854056) has the molecular formula C31H29N3O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is 15-ethyl-N-[4-[4-(ethylcarbamoyl)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-ethyl-N-[4-[4-(ethylcarbamoyl)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: 142854056
• Molecular Formula: C31H29N3O2S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.20
• IUPAC Name: 15-ethyl-N-[4-[4-(ethylcarbamoyl)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: CCNC(=O)c1ccc(-c2csc(NC(=O)C3(CC)CC4c5ccccc5C3c3ccccc34)n2)cc1
• InChI: InChI=1S/C31H29N3O2S/c1-3-31(17-25-21-9-5-7-11-23(21)27(31)24-12-8-6-10-22(24)25)29(36)34-30-33-26(18-37-30)19-13-15-20(16-14-19)28(35)32-4-2/h5-16,18,25,27H,3-4,17H2,1-2H3,(H,32,35)(H,33,34,36)
• InChIKey: DLYCNLLWXQPFOK-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-N-[4-[4-(ethylcarbamoyl)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-ethyl-N-[4-[4-(ethylcarbamoyl)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 142854056) is 15-ethyl-N-[4-[4-(ethylcarbamoyl)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-ethyl-N-[4-[4-(ethylcarbamoyl)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-ethyl-N-[4-[4-(ethylcarbamoyl)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 CCNC(=O)c1ccc(-c2csc(NC(=O)C3(CC)CC4c5ccccc5C3c3ccccc34)n2)cc1.

What is the InChIKey of 15-ethyl-N-[4-[4-(ethylcarbamoyl)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 DLYCNLLWXQPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2S/c1-3-31(17-25-21-9-5-7-11-23(21)27(31)24-12-8-6-10-22(24)25)29(36)34-30-33-26(18-37-30)19-13-15-20(16-14-19)28(35)32-4-2/h5-16,18,25,27H,3-4,17H2,1-2H3,(H,32,35)(H,33,34,36).

What are the key properties of 15-ethyl-N-[4-[4-(ethylcarbamoyl)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-ethyl-N-[4-[4-(ethylcarbamoyl)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 507.66 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-N-[4-[4-(ethylcarbamoyl)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 142854056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).