4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

C23H26N4O3S — CID 142463649

IUPAC4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-16-12-20(21(28)24-18-8-6-17(7-9-18)22(29)30)27(13-16)14-19-15-31-23(25-19)26-10-4-2-3-5-11-26/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,24,28)(H,29,30)
InChIKeyRMHNQFQWTVNNAL-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.63
Rot. Bonds6

About 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463649) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463649
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-16-12-20(21(28)24-18-8-6-17(7-9-18)22(29)30)27(13-16)14-19-15-31-23(25-19)26-10-4-2-3-5-11-26/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,24,28)(H,29,30)
InChIKeyRMHNQFQWTVNNAL-UHFFFAOYSA-N
XLogP4.63
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-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-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (CID 142463649) is 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCCC3)n2)c1.
What is the InChIKey of 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is RMHNQFQWTVNNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-16-12-20(21(28)24-18-8-6-17(7-9-18)22(29)30)27(13-16)14-19-15-31-23(25-19)26-10-4-2-3-5-11-26/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-(azepan-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).