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

C23H26N4O3S — CID 146501174

IUPAC4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cn(Cc2csc(N3CCCCC3)n2)c(C(=O)Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C23H26N4O3S/c1-15-12-27(13-19-14-31-23(25-19)26-10-4-3-5-11-26)20(16(15)2)21(28)24-18-8-6-17(7-9-18)22(29)30/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyVFDUNKQUDRASHU-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.55
Rot. Bonds6

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

4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 146501174) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID146501174
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cn(Cc2csc(N3CCCCC3)n2)c(C(=O)Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C23H26N4O3S/c1-15-12-27(13-19-14-31-23(25-19)26-10-4-3-5-11-26)20(16(15)2)21(28)24-18-8-6-17(7-9-18)22(29)30/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyVFDUNKQUDRASHU-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3,4-dimethyl-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

4-{[4'-Methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
CID 2230893
3-(4-Pyridin-2-yl-thiazol-2-ylamino)-benzoic acid
CID 704421
3-(2-{[2-(3-Benzyl-ureido)-thiazole-4-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 18322736
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzoic acid
CID 704565
CID 16195272
CID 16195272
4-{[4-Amino-5-(Pyridin-3-Ylcarbonyl)-1,3-Thiazol-2-Yl]amino}benzoic Acid
CID 73347326
2-(2-Benzamido-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
CID 127031758
4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid
CID 134135028
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
4-{[2'-(Acetylamino)-4'-methyl-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid hydrobromide
CID 2230812

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 146501174) is 4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cn(Cc2csc(N3CCCCC3)n2)c(C(=O)Nc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is VFDUNKQUDRASHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-12-27(13-19-14-31-23(25-19)26-10-4-3-5-11-26)20(16(15)2)21(28)24-18-8-6-17(7-9-18)22(29)30/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H,24,28)(H,29,30).
What are the key properties of 4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-dimethyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146501174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).