N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide

C25H25N5OS — CID 36847091

About N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide

N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 36847091) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
• PubChem CID: 36847091
• Molecular Formula: C25H25N5OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
• SMILES: O=C(Nc1nc(CN2CCCCCC2)cs1)c1cc(-c2ccncc2)nc2ccccc12
• InChI: InChI=1S/C25H25N5OS/c31-24(29-25-27-19(17-32-25)16-30-13-5-1-2-6-14-30)21-15-23(18-9-11-26-12-10-18)28-22-8-4-3-7-20(21)22/h3-4,7-12,15,17H,1-2,5-6,13-14,16H2,(H,27,29,31)
• InChIKey: KRSSURHDCGLOAJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide?

The IUPAC name of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide (CID 36847091) is N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide.

What is the SMILES notation for N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide?

The canonical SMILES for N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide is O=C(Nc1nc(CN2CCCCCC2)cs1)c1cc(-c2ccncc2)nc2ccccc12.

What is the InChIKey of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide?

The InChIKey is KRSSURHDCGLOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c31-24(29-25-27-19(17-32-25)16-30-13-5-1-2-6-14-30)21-15-23(18-9-11-26-12-10-18)28-22-8-4-3-7-20(21)22/h3-4,7-12,15,17H,1-2,5-6,13-14,16H2,(H,27,29,31).

What are the key properties of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide?

N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 443.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 36847091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).