2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone

C18H25N5OS — CID 46642344

IUPAC2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CC(C)CC(C)C2)cc1C
InChIInChI=1S/C18H25N5OS/c1-12-7-13(2)10-22(9-12)17(24)11-25-18-19-20-21-23(18)16-6-5-14(3)15(4)8-16/h5-6,8,12-13H,7,9-11H2,1-4H3
InChIKeyWZJOZYKIIKZKPZ-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.88
Rot. Bonds4

About 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 46642344) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID46642344
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CC(C)CC(C)C2)cc1C
InChIInChI=1S/C18H25N5OS/c1-12-7-13(2)10-22(9-12)17(24)11-25-18-19-20-21-23(18)16-6-5-14(3)15(4)8-16/h5-6,8,12-13H,7,9-11H2,1-4H3
InChIKeyWZJOZYKIIKZKPZ-UHFFFAOYSA-N
XLogP2.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2610330
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-ethylmorpholin-4-yl]ethanone
CID 52511234
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112780364
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46677215
(2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide
CID 8977257
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7534557
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4589826
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7474218
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
1-(4-methylpiperidin-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713616

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 46642344) is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone is Cc1ccc(-n2nnnc2SCC(=O)N2CC(C)CC(C)C2)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is WZJOZYKIIKZKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-12-7-13(2)10-22(9-12)17(24)11-25-18-19-20-21-23(18)16-6-5-14(3)15(4)8-16/h5-6,8,12-13H,7,9-11H2,1-4H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 359.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 46642344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).