N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide

C27H31ClN4O3S — CID 142390050

About N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide

N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide (PubChem CID 142390050) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide
• PubChem CID: 142390050
• Molecular Formula: C27H31ClN4O3S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1
• InChI: InChI=1S/C27H31ClN4O3S/c1-16(2)25(33)30-22(17-10-14-35-15-11-17)27(34)32-13-5-8-20(32)26-31-24-21(36-26)9-12-29-23(24)18-6-3-4-7-19(18)28/h3-4,6-7,9,12,16-17,20,22H,5,8,10-11,13-15H2,1-2H3,(H,30,33)/t20-,22-/m0/s1
• InChIKey: QCFVSJMHVGOUHJ-UNMCSNQZSA-N
• XLogP: 5.24
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide?

The IUPAC name of N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide (CID 142390050) is N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide.

What is the SMILES notation for N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide?

The canonical SMILES for N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide is CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1.

What is the InChIKey of N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide?

The InChIKey is QCFVSJMHVGOUHJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-16(2)25(33)30-22(17-10-14-35-15-11-17)27(34)32-13-5-8-20(32)26-31-24-21(36-26)9-12-29-23(24)18-6-3-4-7-19(18)28/h3-4,6-7,9,12,16-17,20,22H,5,8,10-11,13-15H2,1-2H3,(H,30,33)/t20-,22-/m0/s1.

What are the key properties of N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide?

N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide has a molecular weight of 527.09 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 142390050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).