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

C28H39N5OS — CID 3828837

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

1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (PubChem CID 3828837) has the molecular formula C28H39N5OS and a molecular weight of 493.72 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• PubChem CID: 3828837
• Molecular Formula: C28H39N5OS
• Molecular Weight: 493.72 g/mol
• Exact Mass: 493.29
• IUPAC Name: 1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
• SMILES: CCCCC(CC)CNC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(CC2CCCCC2)c1C
• InChI: InChI=1S/C28H39N5OS/c1-4-6-10-21(5-2)16-31-27(34)23-15-26(33(20(23)3)18-22-11-8-7-9-12-22)25-19-35-28(32-25)24-17-29-13-14-30-24/h13-15,17,19,21-22H,4-12,16,18H2,1-3H3,(H,31,34)
• InChIKey: AJUBFVSHLZIECE-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.72
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide (CID 3828837) is 1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide.

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

The canonical SMILES for 1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is CCCCC(CC)CNC(=O)c1cc(-c2csc(-c3cnccn3)n2)n(CC2CCCCC2)c1C.

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

The InChIKey is AJUBFVSHLZIECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5OS/c1-4-6-10-21(5-2)16-31-27(34)23-15-26(33(20(23)3)18-22-11-8-7-9-12-22)25-19-35-28(32-25)24-17-29-13-14-30-24/h13-15,17,19,21-22H,4-12,16,18H2,1-3H3,(H,31,34).

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

1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide has a molecular weight of 493.72 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-N-(2-ethylhexyl)-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 3828837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).