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

C23H25N3O3S — CID 146501176

IUPAC4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(C3CCCCC3)n2)c1
InChIInChI=1S/C23H25N3O3S/c1-15-11-20(21(27)24-18-9-7-17(8-10-18)23(28)29)26(12-15)13-19-14-30-22(25-19)16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,24,27)(H,28,29)
InChIKeyPJHOCNCEKHEOID-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.30
Rot. Bonds6

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

4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 146501176) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
PubChem CID146501176
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(C3CCCCC3)n2)c1
InChIInChI=1S/C23H25N3O3S/c1-15-11-20(21(27)24-18-9-7-17(8-10-18)23(28)29)26(12-15)13-19-14-30-22(25-19)16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,24,27)(H,28,29)
InChIKeyPJHOCNCEKHEOID-UHFFFAOYSA-N
XLogP5.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[(2-cyclohexyl-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

Related Compounds

4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic Acid
CID 7131217
4-{2,5-dimethyl-3-[(3-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
CID 2172420
Benzoic acid, 4-[[4-(2-pyridinyl)-2-thiazolyl]amino]-
CID 704429
Preparation of 4''-(4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamido)-[1,1''-biphenyl]-4-carboxylic Acid
CID 146501172
2-[2-oxo-2-[[5-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-3-pyridinyl]amino]ethyl]benzoic acid
CID 23118470
2-[[1-(1,3-Thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172688327
Preparation of Methyl cis-4-(4-methyl-1-((2-(piperidin-1-yl)thiazol-4-yl)methyl)-1H-pyrrole-2-carboxamido)cyclohexane-1-carboxylate
CID 142463457
4-[[4-Methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463479
Preparation of Ethyl (3-methylpiperidine-1-carbonothioyl)carbamate
CID 142463505
3-[[[4-Methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid
CID 142463507
Preparation of (2-bromothiazol-4-yl)methanol
CID 142463523
4-[[4-Ethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463534

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (CID 146501176) is 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(C3CCCCC3)n2)c1.
What is the InChIKey of 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is PJHOCNCEKHEOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-11-20(21(27)24-18-9-7-17(8-10-18)23(28)29)26(12-15)13-19-14-30-22(25-19)16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 423.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146501176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).