1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid

C17H16N4O3S — CID 70747248

IUPAC1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C(c1ccc2ncsc2c1)N1CCC(C(=O)O)(n2cccn2)CC1
InChIInChI=1S/C17H16N4O3S/c22-15(12-2-3-13-14(10-12)25-11-18-13)20-8-4-17(5-9-20,16(23)24)21-7-1-6-19-21/h1-3,6-7,10-11H,4-5,8-9H2,(H,23,24)
InChIKeyUBWVWUGFGDBTOW-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.21
Rot. Bonds3

About 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid

1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 70747248) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
PubChem CID70747248
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C(c1ccc2ncsc2c1)N1CCC(C(=O)O)(n2cccn2)CC1
InChIInChI=1S/C17H16N4O3S/c22-15(12-2-3-13-14(10-12)25-11-18-13)20-8-4-17(5-9-20,16(23)24)21-7-1-6-19-21/h1-3,6-7,10-11H,4-5,8-9H2,(H,23,24)
InChIKeyUBWVWUGFGDBTOW-UHFFFAOYSA-N
XLogP2.21
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-hydroxy-4-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90419995
N-[4-[4-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 86296105
N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 56744170
Benzo[d]thiazol-6-yl(3-(5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl)piperidin-1-yl)methanone
CID 71780377
N-(pyrazolo[1,5-a]pyridin-5-yl)benzo[d]thiazole-6-carboxamide
CID 91629367
US11891387, Example 56
CID 156863639
US11891387, Example 59
CID 166034930
US11891387, Example 120
CID 166034980
[2-(1,3-Benzothiazol-2-yl)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 16296158
Benzo[d]thiazol-6-yl(4-(5-isopropyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl)methanone
CID 45540252
(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)(benzo[d]thiazol-6-yl)methanone
CID 56763997
N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzo[d]thiazole-6-carboxamide
CID 71790676

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (CID 70747248) is 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is O=C(c1ccc2ncsc2c1)N1CCC(C(=O)O)(n2cccn2)CC1.
What is the InChIKey of 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is UBWVWUGFGDBTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-15(12-2-3-13-14(10-12)25-11-18-13)20-8-4-17(5-9-20,16(23)24)21-7-1-6-19-21/h1-3,6-7,10-11H,4-5,8-9H2,(H,23,24).
What are the key properties of 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 356.41 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 70747248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).