4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

C16H16N6O3S — CID 118250037

IUPAC4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc2n[nH]nc2c1)c1csc(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C16H16N6O3S/c23-14(17-10-1-2-11-12(7-10)20-21-19-11)13-8-26-15(18-13)9-3-5-22(6-4-9)16(24)25/h1-2,7-9H,3-6H2,(H,17,23)(H,24,25)(H,19,20,21)
InChIKeyRMDVZQZTBNMUTJ-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.52
Rot. Bonds3

About 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 118250037) has the molecular formula C16H16N6O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
PubChem CID118250037
Molecular FormulaC16H16N6O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc2n[nH]nc2c1)c1csc(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C16H16N6O3S/c23-14(17-10-1-2-11-12(7-10)20-21-19-11)13-8-26-15(18-13)9-3-5-22(6-4-9)16(24)25/h1-2,7-9H,3-6H2,(H,17,23)(H,24,25)(H,19,20,21)
InChIKeyRMDVZQZTBNMUTJ-UHFFFAOYSA-N
XLogP2.52
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2H-benzotriazol-5-yl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23994094
4-[4-(1H-indazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 118250045
N-(2H-benzotriazol-5-yl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 6413470
N-(2-methyl-1,3-benzothiazol-5-yl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3833664
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 4999345
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
CID 4686488
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4986303
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 3682252
N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3864446
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3667430
2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 3446704

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (CID 118250037) is 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is O=C(Nc1ccc2n[nH]nc2c1)c1csc(C2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is RMDVZQZTBNMUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S/c23-14(17-10-1-2-11-12(7-10)20-21-19-11)13-8-26-15(18-13)9-3-5-22(6-4-9)16(24)25/h1-2,7-9H,3-6H2,(H,17,23)(H,24,25)(H,19,20,21).
What are the key properties of 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 372.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118250037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).