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

C23H26N4O3S — CID 142463507

IUPAC3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(C(=O)NCc2cccc(C(=O)O)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-16-10-20(21(28)24-12-17-6-5-7-18(11-17)22(29)30)27(13-16)14-19-15-31-23(25-19)26-8-3-2-4-9-26/h5-7,10-11,13,15H,2-4,8-9,12,14H2,1H3,(H,24,28)(H,29,30)
InChIKeyYQRFKWBZYZPURV-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.92
Rot. Bonds7

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

3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 142463507) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid
PubChem CID142463507
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(C(=O)NCc2cccc(C(=O)O)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-16-10-20(21(28)24-12-17-6-5-7-18(11-17)22(29)30)27(13-16)14-19-15-31-23(25-19)26-8-3-2-4-9-26/h5-7,10-11,13,15H,2-4,8-9,12,14H2,1H3,(H,24,28)(H,29,30)
InChIKeyYQRFKWBZYZPURV-UHFFFAOYSA-N
XLogP3.92
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[4-(4-Tert-butyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid
CID 25126469
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
5-[6-(Ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyridine-3-carboxylic acid
CID 145980410
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
Benzoic acid, 4-[[4-(2-pyridinyl)-2-thiazolyl]amino]-
CID 704429
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 56600750
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 56600953
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid (CID 142463507) is 3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid is Cc1cc(C(=O)NCc2cccc(C(=O)O)c2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is YQRFKWBZYZPURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-16-10-20(21(28)24-12-17-6-5-7-18(11-17)22(29)30)27(13-16)14-19-15-31-23(25-19)26-8-3-2-4-9-26/h5-7,10-11,13,15H,2-4,8-9,12,14H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid?
3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 142463507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).