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

C23H26N4O3S — CID 142463505

IUPAC4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC(C)C3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-4-3-9-26(11-15)23-25-19(14-31-23)13-27-12-16(2)10-20(27)21(28)24-18-7-5-17(6-8-18)22(29)30/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyOUZUTBZNSQTLSI-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.49
Rot. Bonds6

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

4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463505) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463505
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC(C)C3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-4-3-9-26(11-15)23-25-19(14-31-23)13-27-12-16(2)10-20(27)21(28)24-18-7-5-17(6-8-18)22(29)30/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyOUZUTBZNSQTLSI-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-methyl-1-[[2-(3-methylpiperidin-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
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
4-(5-Allyl-6-methyl-2-(2-methylthiazol-4-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585043

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463505) is 4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC(C)C3)n2)c1.
What is the InChIKey of 4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is OUZUTBZNSQTLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-4-3-9-26(11-15)23-25-19(14-31-23)13-27-12-16(2)10-20(27)21(28)24-18-7-5-17(6-8-18)22(29)30/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H,24,28)(H,29,30).
What are the key properties of 4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[4-methyl-1-[[2-(3-methylpiperidin-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 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-1-[[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).