1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid

C18H20ClN3O3S — CID 122094985

About 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid

1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122094985) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
• PubChem CID: 122094985
• Molecular Formula: C18H20ClN3O3S
• Molecular Weight: 393.90 g/mol
• Exact Mass: 393.09
• IUPAC Name: 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
• SMILES: Cc1nc(NC(=O)N2CCC(C(=O)O)CC2)sc1Cc1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O3S/c1-11-15(10-13-4-2-3-5-14(13)19)26-17(20-11)21-18(25)22-8-6-12(7-9-22)16(23)24/h2-5,12H,6-10H2,1H3,(H,23,24)(H,20,21,25)
• InChIKey: VTKYGGHTQOJWHG-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.90
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid (CID 122094985) is 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid is Cc1nc(NC(=O)N2CCC(C(=O)O)CC2)sc1Cc1ccccc1Cl.

What is the InChIKey of 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?

The InChIKey is VTKYGGHTQOJWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-11-15(10-13-4-2-3-5-14(13)19)26-17(20-11)21-18(25)22-8-6-12(7-9-22)16(23)24/h2-5,12H,6-10H2,1H3,(H,23,24)(H,20,21,25).

What are the key properties of 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid?

1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 393.90 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122094985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).