1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid

C18H22N4O4S — CID 119235770

About 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 119235770) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid
• PubChem CID: 119235770
• Molecular Formula: C18H22N4O4S
• Molecular Weight: 390.47 g/mol
• Exact Mass: 390.14
• IUPAC Name: 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid
• SMILES: Cc1nc(-c2c[nH]c(C(=O)N(C)CC(=O)N3CCC(C(=O)O)CC3)c2)cs1
• InChI: InChI=1S/C18H22N4O4S/c1-11-20-15(10-27-11)13-7-14(19-8-13)17(24)21(2)9-16(23)22-5-3-12(4-6-22)18(25)26/h7-8,10,12,19H,3-6,9H2,1-2H3,(H,25,26)
• InChIKey: WUXKLQUZWPLUCT-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 106.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid (CID 119235770) is 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid is Cc1nc(-c2c[nH]c(C(=O)N(C)CC(=O)N3CCC(C(=O)O)CC3)c2)cs1.

What is the InChIKey of 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid?

The InChIKey is WUXKLQUZWPLUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11-20-15(10-27-11)13-7-14(19-8-13)17(24)21(2)9-16(23)22-5-3-12(4-6-22)18(25)26/h7-8,10,12,19H,3-6,9H2,1-2H3,(H,25,26).

What are the key properties of 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid?

1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 390.47 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119235770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).