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

C27H26N4O3S — CID 142463591

IUPAC4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(-c3ccccc3)cn2Cc2csc(N3CCCCC3)n2)cc1
InChIInChI=1S/C27H26N4O3S/c32-25(28-22-11-9-20(10-12-22)26(33)34)24-15-21(19-7-3-1-4-8-19)16-31(24)17-23-18-35-27(29-23)30-13-5-2-6-14-30/h1,3-4,7-12,15-16,18H,2,5-6,13-14,17H2,(H,28,32)(H,33,34)
InChIKeyKMIRSRBLZSUGQB-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.60
Rot. Bonds7

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

4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463591) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463591
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(-c3ccccc3)cn2Cc2csc(N3CCCCC3)n2)cc1
InChIInChI=1S/C27H26N4O3S/c32-25(28-22-11-9-20(10-12-22)26(33)34)24-15-21(19-7-3-1-4-8-19)16-31(24)17-23-18-35-27(29-23)30-13-5-2-6-14-30/h1,3-4,7-12,15-16,18H,2,5-6,13-14,17H2,(H,28,32)(H,33,34)
InChIKeyKMIRSRBLZSUGQB-UHFFFAOYSA-N
XLogP5.60
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

3-(4-Pyridin-2-yl-thiazol-2-ylamino)-benzoic acid
CID 704421
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzoic acid
CID 704565
4-{[(2s)-2-Cyclohexyl-2-{5,6-Difluoro-2-[4-(1,3-Thiazol-2-Yl)phenyl]-1h-Benzimidazol-1-Yl}acetyl]amino}benzoic Acid
CID 126962422
CID 16195272
CID 16195272
benzyl (2S)-2-[[4-[4-(pyridin-4-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57849751
4-{[4-Amino-5-(Pyridin-3-Ylcarbonyl)-1,3-Thiazol-2-Yl]amino}benzoic Acid
CID 73347326
Methyl 4-(3-methyl-6-phenylimidazo[2,1-b]thiazole-2-carboxamido)benzoate
CID 3237369
2-(2-Benzamido-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
CID 127031758
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 137660783
3-[6-(Ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)benzoic acid
CID 145986611
4-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 697299
Benzoic acid, 4-[[4-(2-pyridinyl)-2-thiazolyl]amino]-
CID 704429

Frequently Asked Questions

What is the IUPAC name of 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463591) is 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cc(-c3ccccc3)cn2Cc2csc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is KMIRSRBLZSUGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c32-25(28-22-11-9-20(10-12-22)26(33)34)24-15-21(19-7-3-1-4-8-19)16-31(24)17-23-18-35-27(29-23)30-13-5-2-6-14-30/h1,3-4,7-12,15-16,18H,2,5-6,13-14,17H2,(H,28,32)(H,33,34).
What are the key properties of 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 486.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-phenyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).