4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

C22H24N4O3S — CID 142463625

IUPAC4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)n1Cc1csc(N2CCCCC2)n1
InChIInChI=1S/C22H24N4O3S/c1-15-5-10-19(20(27)23-17-8-6-16(7-9-17)21(28)29)26(15)13-18-14-30-22(24-18)25-11-3-2-4-12-25/h5-10,14H,2-4,11-13H2,1H3,(H,23,27)(H,28,29)
InChIKeyVRPYBVIJDWPDNR-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.24
Rot. Bonds6

About 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463625) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463625
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)n1Cc1csc(N2CCCCC2)n1
InChIInChI=1S/C22H24N4O3S/c1-15-5-10-19(20(27)23-17-8-6-16(7-9-17)21(28)29)26(15)13-18-14-30-22(24-18)25-11-3-2-4-12-25/h5-10,14H,2-4,11-13H2,1H3,(H,23,27)(H,28,29)
InChIKeyVRPYBVIJDWPDNR-UHFFFAOYSA-N
XLogP4.24
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic 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 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463625) is 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)n1Cc1csc(N2CCCCC2)n1.
What is the InChIKey of 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is VRPYBVIJDWPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-5-10-19(20(27)23-17-8-6-16(7-9-17)21(28)29)26(15)13-18-14-30-22(24-18)25-11-3-2-4-12-25/h5-10,14H,2-4,11-13H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 424.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).