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

C34H24N4O2S — CID 88972673

About 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-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 88972673) has the molecular formula C34H24N4O2S and a molecular weight of 552.66 g/mol. Its IUPAC name is 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-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: 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-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: 88972673
• Molecular Formula: C34H24N4O2S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.16
• IUPAC Name: 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• SMILES: CC1(C(=O)Nc2nc(C(=O)c3ccc(-c4ccncc4)cc3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C34H24N4O2S/c1-33(19-34(20-35)26-8-4-2-6-24(26)29(33)25-7-3-5-9-27(25)34)31(40)38-32-37-28(18-41-32)30(39)23-12-10-21(11-13-23)22-14-16-36-17-15-22/h2-18,29H,19H2,1H3,(H,37,38,40)
• InChIKey: AIABCFUMMUJFMG-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-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 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 88972673) is 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-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 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-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 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC1(C(=O)Nc2nc(C(=O)c3ccc(-c4ccncc4)cc3)cs2)CC2(C#N)c3ccccc3C1c1ccccc12.

What is the InChIKey of 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-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 AIABCFUMMUJFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O2S/c1-33(19-34(20-35)26-8-4-2-6-24(26)29(33)25-7-3-5-9-27(25)34)31(40)38-32-37-28(18-41-32)30(39)23-12-10-21(11-13-23)22-14-16-36-17-15-22/h2-18,29H,19H2,1H3,(H,37,38,40).

What are the key properties of 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-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 552.66 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyano-15-methyl-N-[4-(4-pyridin-4-ylbenzoyl)-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 88972673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).