2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

C13H19N7OS — CID 90494845

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCn1nnnc1SCC(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C13H19N7OS/c1-18-13(15-16-17-18)22-10-12(21)19-7-3-11(4-8-19)9-20-6-2-5-14-20/h2,5-6,11H,3-4,7-10H2,1H3
InChIKeyFLTNYHJDDQZCGD-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.44
Rot. Bonds5

About 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 90494845) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID90494845
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCn1nnnc1SCC(=O)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C13H19N7OS/c1-18-13(15-16-17-18)22-10-12(21)19-7-3-11(4-8-19)9-20-6-2-5-14-20/h2,5-6,11H,3-4,7-10H2,1H3
InChIKeyFLTNYHJDDQZCGD-UHFFFAOYSA-N
XLogP0.44
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 90492612
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
ethyl 4-oxo-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]butanoate
CID 52906692
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
CID 90494857
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231101
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231098
ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2359345
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906661
(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494869
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 90639013
cyclobutyl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495103
(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494929

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 90494845) is 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is Cn1nnnc1SCC(=O)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is FLTNYHJDDQZCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-18-13(15-16-17-18)22-10-12(21)19-7-3-11(4-8-19)9-20-6-2-5-14-20/h2,5-6,11H,3-4,7-10H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 321.41 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90494845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).