N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide

C23H27ClN4OS — CID 45227061

About N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide

N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide (PubChem CID 45227061) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide
• PubChem CID: 45227061
• Molecular Formula: C23H27ClN4OS
• Molecular Weight: 443.02 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide
• SMILES: O=C(CCC1CCCN(Cc2cccn2-c2nccs2)C1)NCc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN4OS/c24-21-8-2-1-6-19(21)15-26-22(29)10-9-18-5-3-12-27(16-18)17-20-7-4-13-28(20)23-25-11-14-30-23/h1-2,4,6-8,11,13-14,18H,3,5,9-10,12,15-17H2,(H,26,29)
• InChIKey: LFJBQVZQGLGIBI-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide (CID 45227061) is N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide is O=C(CCC1CCCN(Cc2cccn2-c2nccs2)C1)NCc1ccccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide?

The InChIKey is LFJBQVZQGLGIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS/c24-21-8-2-1-6-19(21)15-26-22(29)10-9-18-5-3-12-27(16-18)17-20-7-4-13-28(20)23-25-11-14-30-23/h1-2,4,6-8,11,13-14,18H,3,5,9-10,12,15-17H2,(H,26,29).

What are the key properties of N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide?

N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide has a molecular weight of 443.02 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-3-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 45227061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).