3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C26H27ClN4O3S — CID 56597322

About 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 56597322) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• PubChem CID: 56597322
• Molecular Formula: C26H27ClN4O3S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• SMILES: COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1Cl
• InChI: InChI=1S/C26H27ClN4O3S/c1-30-12-10-20-23(15-30)35-26(28-20)29-24(32)17-6-3-5-16(13-17)21-7-4-11-31(21)25(33)18-8-9-22(34-2)19(27)14-18/h3,5-6,8-9,13-14,21H,4,7,10-12,15H2,1-2H3,(H,28,29,32)/t21-/m1/s1
• InChIKey: FCOOPXVYPSIDIH-OAQYLSRUSA-N
• XLogP: 5.02
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The IUPAC name of 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 56597322) is 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

What is the SMILES notation for 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The canonical SMILES for 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1Cl.

What is the InChIKey of 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The InChIKey is FCOOPXVYPSIDIH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-30-12-10-20-23(15-30)35-26(28-20)29-24(32)17-6-3-5-16(13-17)21-7-4-11-31(21)25(33)18-8-9-22(34-2)19(27)14-18/h3,5-6,8-9,13-14,21H,4,7,10-12,15H2,1-2H3,(H,28,29,32)/t21-/m1/s1.

What are the key properties of 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 511.05 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-(3-chloro-4-methoxybenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 56597322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).