(2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide

C17H22N6O2S — CID 8977257

IUPAC(2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCCC[C@H]2C(N)=O)cc1C
InChIInChI=1S/C17H22N6O2S/c1-11-6-7-13(9-12(11)2)23-17(19-20-21-23)26-10-15(24)22-8-4-3-5-14(22)16(18)25/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,18,25)/t14-/m0/s1
InChIKeyVXFRAOPXSUZEKB-AWEZNQCLSA-N
MW374.47 g/mol
LogP1.24
Rot. Bonds5

About (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide

(2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide (PubChem CID 8977257) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide
PubChem CID8977257
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name(2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCCC[C@H]2C(N)=O)cc1C
InChIInChI=1S/C17H22N6O2S/c1-11-6-7-13(9-12(11)2)23-17(19-20-21-23)26-10-15(24)22-8-4-3-5-14(22)16(18)25/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,18,25)/t14-/m0/s1
InChIKeyVXFRAOPXSUZEKB-AWEZNQCLSA-N
XLogP1.24
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46642344
ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate
CID 8804363
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-ethylmorpholin-4-yl]ethanone
CID 52511234
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 84840649
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7534557
(2R)-1-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 8809563
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11911461
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
N-butan-2-yl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46677048
N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7534560
(2R)-1-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 40748115
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 9205950

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide (CID 8977257) is (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide is Cc1ccc(-n2nnnc2SCC(=O)N2CCCC[C@H]2C(N)=O)cc1C.
What is the InChIKey of (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide?
The InChIKey is VXFRAOPXSUZEKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-11-6-7-13(9-12(11)2)23-17(19-20-21-23)26-10-15(24)22-8-4-3-5-14(22)16(18)25/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,18,25)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide?
(2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide is sourced from PubChem (CID 8977257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).