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

C23H26N4O3S — CID 142463567

IUPAC2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-10-20(21(28)24-17-6-7-19(22(29)30)16(2)11-17)27(12-15)13-18-14-31-23(25-18)26-8-4-3-5-9-26/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyBAQHNZIHTGBPCI-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.55
Rot. Bonds6

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

2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463567) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463567
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-10-20(21(28)24-17-6-7-19(22(29)30)16(2)11-17)27(12-15)13-18-14-31-23(25-18)26-8-4-3-5-9-26/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyBAQHNZIHTGBPCI-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 2-methyl-4-[[4-methyl-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
2-[[2-(1,3-Thiazol-2-ylcarbamoyl)-3-pyridinyl]carbamoyl]benzoic acid
CID 44390433
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-[[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-2-thiazolyl]amino]benzoic Acid
CID 1117208
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-[[4-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]-2-pyridinyl]amino]ethyl]benzoic acid
CID 23118387
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
3-(4-Pyrid-4-ylthiazol-2-ylamino)benzoic acid
CID 2866632

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463567) is 2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is BAQHNZIHTGBPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-10-20(21(28)24-17-6-7-19(22(29)30)16(2)11-17)27(12-15)13-18-14-31-23(25-18)26-8-4-3-5-9-26/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,28)(H,29,30).
What are the key properties of 2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
2-methyl-4-[[4-methyl-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 2-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).