2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C17H23N5OS — CID 9205950

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCCC[C@@H]2C)c1C
InChIInChI=1S/C17H23N5OS/c1-12-7-6-9-15(14(12)3)22-17(18-19-20-22)24-11-16(23)21-10-5-4-8-13(21)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyWHPNRSCGUZLQNC-ZDUSSCGKSA-N
MW345.47 g/mol
LogP2.77
Rot. Bonds4

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 9205950) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID9205950
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCCC[C@@H]2C)c1C
InChIInChI=1S/C17H23N5OS/c1-12-7-6-9-15(14(12)3)22-17(18-19-20-22)24-11-16(23)21-10-5-4-8-13(21)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyWHPNRSCGUZLQNC-ZDUSSCGKSA-N
XLogP2.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8799158
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 84838453
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone
CID 47079863
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8686112
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 41210663
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 41210666
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
4-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 8934372
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 36623267
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494
2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 98097449
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 78754864

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 9205950) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is Cc1cccc(-n2nnnc2SCC(=O)N2CCCC[C@@H]2C)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is WHPNRSCGUZLQNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-7-6-9-15(14(12)3)22-17(18-19-20-22)24-11-16(23)21-10-5-4-8-13(21)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 345.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 9205950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).