2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

C17H25N5OS — CID 46639358

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CSc2nnnn2C2CCCCC2)c1C
InChIInChI=1S/C17H25N5OS/c1-4-21-12(2)10-15(13(21)3)16(23)11-24-17-18-19-20-22(17)14-8-6-5-7-9-14/h10,14H,4-9,11H2,1-3H3
InChIKeyNEDVDDIAKUOVDX-UHFFFAOYSA-N
MW347.49 g/mol
LogP3.59
Rot. Bonds6

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 46639358) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID46639358
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CSc2nnnn2C2CCCCC2)c1C
InChIInChI=1S/C17H25N5OS/c1-4-21-12(2)10-15(13(21)3)16(23)11-24-17-18-19-20-22(17)14-8-6-5-7-9-14/h10,14H,4-9,11H2,1-3H3
InChIKeyNEDVDDIAKUOVDX-UHFFFAOYSA-N
XLogP3.59
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone with MolForge

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Related Compounds

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 9207954
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 9207975
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 27096329
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone
CID 5116710
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452203
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
CID 43802399
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 9473318
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 1440826
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 27096227
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-cyclopropylethanone
CID 63902701
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dichlorophenyl)ethanone
CID 43231253

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 46639358) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is CCn1c(C)cc(C(=O)CSc2nnnn2C2CCCCC2)c1C.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is NEDVDDIAKUOVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-4-21-12(2)10-15(13(21)3)16(23)11-24-17-18-19-20-22(17)14-8-6-5-7-9-14/h10,14H,4-9,11H2,1-3H3.
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 347.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 46639358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).