6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide

C29H25N5O2S — CID 177319770

About 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide

6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide (PubChem CID 177319770) has the molecular formula C29H25N5O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide
• PubChem CID: 177319770
• Molecular Formula: C29H25N5O2S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.17
• IUPAC Name: 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide
• SMILES: Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(C(=O)NCc4scnc4C)cc3)c2c1
• InChI: InChI=1S/C29H25N5O2S/c1-17-12-18(2)27-22(13-17)23(14-25(34-27)24-6-4-5-11-30-24)29(36)33-21-9-7-20(8-10-21)28(35)31-15-26-19(3)32-16-37-26/h4-14,16H,15H2,1-3H3,(H,31,35)(H,33,36)
• InChIKey: VRRIOZVYKOGOBR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide?

The IUPAC name of 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide (CID 177319770) is 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide.

What is the SMILES notation for 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide?

The canonical SMILES for 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide is Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(C(=O)NCc4scnc4C)cc3)c2c1.

What is the InChIKey of 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide?

The InChIKey is VRRIOZVYKOGOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S/c1-17-12-18(2)27-22(13-17)23(14-25(34-27)24-6-4-5-11-30-24)29(36)33-21-9-7-20(8-10-21)28(35)31-15-26-19(3)32-16-37-26/h4-14,16H,15H2,1-3H3,(H,31,35)(H,33,36).

What are the key properties of 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide?

6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 177319770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).