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

C20H29N5OS — CID 112780364

IUPAC2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C20H29N5OS/c1-4-5-6-17-7-9-18(10-8-17)25-20(21-22-23-25)27-14-19(26)24-12-15(2)11-16(3)13-24/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyNIWPYSPKEQQTHG-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.60
Rot. Bonds7

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

2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 112780364) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID112780364
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C20H29N5OS/c1-4-5-6-17-7-9-18(10-8-17)25-20(21-22-23-25)27-14-19(26)24-12-15(2)11-16(3)13-24/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyNIWPYSPKEQQTHG-UHFFFAOYSA-N
XLogP3.60
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 112780368
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 112780362
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-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46642344
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9360332
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7474218
1-(4-butylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7856915
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-butylphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 9360238

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 112780364) is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone is CCCCc1ccc(-n2nnnc2SCC(=O)N2CC(C)CC(C)C2)cc1.
What is the InChIKey of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is NIWPYSPKEQQTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-4-5-6-17-7-9-18(10-8-17)25-20(21-22-23-25)27-14-19(26)24-12-15(2)11-16(3)13-24/h7-10,15-16H,4-6,11-14H2,1-3H3.
What are the key properties of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 387.55 g/mol, XLogP of 3.60, 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-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 112780364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).