1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone

C16H21N5O3S — CID 6491358

IUPAC1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone
SMILESCC1CCCN(C(=O)Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)C1
InChIInChI=1S/C16H21N5O3S/c1-12-4-3-9-20(10-12)15(22)11-21-18-16(17-19-21)13-5-7-14(8-6-13)25(2,23)24/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyKETQIEVWCBZUAN-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.00
Rot. Bonds4

About 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone

1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone (PubChem CID 6491358) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone
PubChem CID6491358
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone
SMILESCC1CCCN(C(=O)Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)C1
InChIInChI=1S/C16H21N5O3S/c1-12-4-3-9-20(10-12)15(22)11-21-18-16(17-19-21)13-5-7-14(8-6-13)25(2,23)24/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyKETQIEVWCBZUAN-UHFFFAOYSA-N
XLogP1.00
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-1-[(5-phenyl-2H-tetrazol-2-yl)acetyl]piperidine
CID 895545
2-{5-[4-(methylsulfonyl)phenyl]-2H-tetrazol-2-yl}acetamide
CID 6491356
N,N-diethyl-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 6491357
1-(3,5-Dimethylpiperidin-1-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 16314377
N-(1-ethyl-1-methylprop-2-ynyl)-2-{5-[4-(methylsulfonyl)phenyl]-2H-tetrazol-2-yl}acetamide
CID 3244820
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 24816589
N-benzyl-2-{5-[4-(methylthio)phenyl]-2H-tetrazol-2-yl}acetamide
CID 2948374
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 24981269
2-[5-(4-Methanesulfonyl-phenyl)-tetrazol-2-yl]-1-piperidin-1-yl-ethanone
CID 2991658
N-(1,1-dioxothiolan-3-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide
CID 24687303
N-tert-butyl-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 715385
N-methyl-2-{5-[4-(methylsulfonyl)phenyl]-2H-tetrazol-2-yl}-N-phenylacetamide
CID 5299245

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone (CID 6491358) is 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone is CC1CCCN(C(=O)Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is KETQIEVWCBZUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-12-4-3-9-20(10-12)15(22)11-21-18-16(17-19-21)13-5-7-14(8-6-13)25(2,23)24/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone?
1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 363.44 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 6491358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).