1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

C26H35N5OS — CID 58740321

About 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide

1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 58740321) has the molecular formula C26H35N5OS and a molecular weight of 465.67 g/mol. Its IUPAC name is 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• PubChem CID: 58740321
• Molecular Formula: C26H35N5OS
• Molecular Weight: 465.67 g/mol
• Exact Mass: 465.26
• IUPAC Name: 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• SMILES: CCCCC(CC)NC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(C2CCCCC2)c1C
• InChI: InChI=1S/C26H35N5OS/c1-4-6-10-19(5-2)29-25(32)21-15-24(31(18(21)3)20-11-8-7-9-12-20)23-17-33-26(30-23)22-16-27-13-14-28-22/h13-17,19-20H,4-12H2,1-3H3,(H,29,32)
• InChIKey: XIYZOYNEKCUTSN-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.67
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The IUPAC name of 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 58740321) is 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

What is the SMILES notation for 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The canonical SMILES for 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is CCCCC(CC)NC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(C2CCCCC2)c1C.

What is the InChIKey of 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

The InChIKey is XIYZOYNEKCUTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5OS/c1-4-6-10-19(5-2)29-25(32)21-15-24(31(18(21)3)20-11-8-7-9-12-20)23-17-33-26(30-23)22-16-27-13-14-28-22/h13-17,19-20H,4-12H2,1-3H3,(H,29,32).

What are the key properties of 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide?

1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 465.67 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-N-heptan-3-yl-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 58740321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).