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

C19H27N5OS — CID 112780368

IUPAC2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C19H27N5OS/c1-3-4-7-16-8-10-17(11-9-16)24-19(20-21-22-24)26-14-18(25)23-12-5-6-15(2)13-23/h8-11,15H,3-7,12-14H2,1-2H3
InChIKeySUINSOYRHGJDES-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.36
Rot. Bonds7

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

2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 112780368) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID112780368
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C19H27N5OS/c1-3-4-7-16-8-10-17(11-9-16)24-19(20-21-22-24)26-14-18(25)23-12-5-6-15(2)13-23/h8-11,15H,3-7,12-14H2,1-2H3
InChIKeySUINSOYRHGJDES-UHFFFAOYSA-N
XLogP3.36
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112780364
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 112780362
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17456020
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7474218
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9360332
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2610330
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8684591
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 51306550
1-(4-methylpiperidin-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713616
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1172276
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone (CID 112780368) is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is CCCCc1ccc(-n2nnnc2SCC(=O)N2CCCC(C)C2)cc1.
What is the InChIKey of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is SUINSOYRHGJDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-3-4-7-16-8-10-17(11-9-16)24-19(20-21-22-24)26-14-18(25)23-12-5-6-15(2)13-23/h8-11,15H,3-7,12-14H2,1-2H3.
What are the key properties of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone?
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 373.53 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 112780368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).