2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C16H17N5OS — CID 52906686

IUPAC2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H17N5OS/c22-16(13-2-3-14-15(10-13)19-23-18-14)20-8-4-12(5-9-20)11-21-7-1-6-17-21/h1-3,6-7,10,12H,4-5,8-9,11H2
InChIKeyZZYKCWWBUCBGOM-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.44
Rot. Bonds3

About 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 52906686) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID52906686
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H17N5OS/c22-16(13-2-3-14-15(10-13)19-23-18-14)20-8-4-12(5-9-20)11-21-7-1-6-17-21/h1-3,6-7,10,12H,4-5,8-9,11H2
InChIKeyZZYKCWWBUCBGOM-UHFFFAOYSA-N
XLogP2.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1,3-Dimethylpyrazol-4-yl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300400
(1-Methylbenzotriazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 2950653
1-Methyl-1H-benzotriazole-5-carboxylic acid allyl-phenyl-amide
CID 1088615
1-methyl-N-3-pyridinyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 976706
1'-(2H-benzotriazole-5-carbonyl)-2-tert-butylspiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91938003
US11597728, Example 437
CID 161105181
US11597728, Example 175
CID 168058571
2-[(4-Acetyl-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-N-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-acetamide
CID 3185167
N,N-diethyl-1-methyl-1H-benzotriazole-5-carboxamide
CID 900755
(1-Methylbenzotriazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 976394
1-methyl-5-[(3-phenyl-1-pyrrolidinyl)carbonyl]-1H-1,2,3-benzotriazole
CID 2949651
2-[(3-Acetyl-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-N-cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-acetamide
CID 3185160

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 52906686) is 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1ccc2nsnc2c1)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is ZZYKCWWBUCBGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-16(13-2-3-14-15(10-13)19-23-18-14)20-8-4-12(5-9-20)11-21-7-1-6-17-21/h1-3,6-7,10,12H,4-5,8-9,11H2.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 327.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 52906686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).