2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide

C32H30N6O2S — CID 56597901

About 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide

2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide (PubChem CID 56597901) has the molecular formula C32H30N6O2S and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
• PubChem CID: 56597901
• Molecular Formula: C32H30N6O2S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
• SMILES: N#Cc1cccc(NC(=O)N2CCCC2c2cccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)c2)c1
• InChI: InChI=1S/C32H30N6O2S/c33-19-23-9-4-12-26(17-23)34-32(40)38-15-6-13-28(38)24-10-5-11-25(18-24)30(39)36-31-35-27-14-16-37(21-29(27)41-31)20-22-7-2-1-3-8-22/h1-5,7-12,17-18,28H,6,13-16,20-21H2,(H,34,40)(H,35,36,39)
• InChIKey: UCTQRRUEQFDAMT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 101.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide?

The IUPAC name of 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide (CID 56597901) is 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide?

The canonical SMILES for 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide is N#Cc1cccc(NC(=O)N2CCCC2c2cccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)c2)c1.

What is the InChIKey of 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide?

The InChIKey is UCTQRRUEQFDAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2S/c33-19-23-9-4-12-26(17-23)34-32(40)38-15-6-13-28(38)24-10-5-11-25(18-24)30(39)36-31-35-27-14-16-37(21-29(27)41-31)20-22-7-2-1-3-8-22/h1-5,7-12,17-18,28H,6,13-16,20-21H2,(H,34,40)(H,35,36,39).

What are the key properties of 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide?

2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide has a molecular weight of 562.70 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 56597901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).