(3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid

C19H20N4O4S — CID 141269972

IUPAC(3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(C(=O)O)C2)c2nc(-c3cccs3)[nH]c12
InChIInChI=1S/C19H20N4O4S/c1-27-13-7-6-12(15-16(13)22-17(21-15)14-5-3-9-28-14)18(24)20-11-4-2-8-23(10-11)19(25)26/h3,5-7,9,11H,2,4,8,10H2,1H3,(H,20,24)(H,21,22)(H,25,26)/t11-/m1/s1
InChIKeyQGALFCHZPGQXFM-LLVKDONJSA-N
MW400.46 g/mol
LogP3.17
Rot. Bonds4

About (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid

(3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid (PubChem CID 141269972) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid
PubChem CID141269972
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(C(=O)O)C2)c2nc(-c3cccs3)[nH]c12
InChIInChI=1S/C19H20N4O4S/c1-27-13-7-6-12(15-16(13)22-17(21-15)14-5-3-9-28-14)18(24)20-11-4-2-8-23(10-11)19(25)26/h3,5-7,9,11H,2,4,8,10H2,1H3,(H,20,24)(H,21,22)(H,25,26)/t11-/m1/s1
InChIKeyQGALFCHZPGQXFM-LLVKDONJSA-N
XLogP3.17
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid (CID 141269972) is (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid is COc1ccc(C(=O)N[C@@H]2CCCN(C(=O)O)C2)c2nc(-c3cccs3)[nH]c12.
What is the InChIKey of (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid?
The InChIKey is QGALFCHZPGQXFM-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-27-13-7-6-12(15-16(13)22-17(21-15)14-5-3-9-28-14)18(24)20-11-4-2-8-23(10-11)19(25)26/h3,5-7,9,11H,2,4,8,10H2,1H3,(H,20,24)(H,21,22)(H,25,26)/t11-/m1/s1.
What are the key properties of (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid?
(3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid has a molecular weight of 400.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 141269972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).