N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

C23H30N4OS — CID 5004917

About N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 5004917) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
• PubChem CID: 5004917
• Molecular Formula: C23H30N4OS
• Molecular Weight: 410.59 g/mol
• Exact Mass: 410.21
• IUPAC Name: N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
• SMILES: CCC(C)NC(=O)c1cc(-c2csc(-c3ccc(C)nc3)n2)n(CC(C)C)c1C
• InChI: InChI=1S/C23H30N4OS/c1-7-15(4)25-22(28)19-10-21(27(17(19)6)12-14(2)3)20-13-29-23(26-20)18-9-8-16(5)24-11-18/h8-11,13-15H,7,12H2,1-6H3,(H,25,28)
• InChIKey: BXWKYIGQWYSCMD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The IUPAC name of N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 5004917) is N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

What is the SMILES notation for N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The canonical SMILES for N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is CCC(C)NC(=O)c1cc(-c2csc(-c3ccc(C)nc3)n2)n(CC(C)C)c1C.

What is the InChIKey of N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

The InChIKey is BXWKYIGQWYSCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-7-15(4)25-22(28)19-10-21(27(17(19)6)12-14(2)3)20-13-29-23(26-20)18-9-8-16(5)24-11-18/h8-11,13-15H,7,12H2,1-6H3,(H,25,28).

What are the key properties of N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?

N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 410.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-methyl-1-(2-methylpropyl)-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 5004917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).