2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone

C18H25N5O3S — CID 652400

IUPAC2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)N2C(C)CCCC2C)c(OC)c1
InChIInChI=1S/C18H25N5O3S/c1-12-6-5-7-13(2)22(12)17(24)11-27-18-19-20-21-23(18)15-9-8-14(25-3)10-16(15)26-4/h8-10,12-13H,5-7,11H2,1-4H3
InChIKeyRYFCRQICUPSHRP-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.56
Rot. Bonds6

About 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 652400) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID652400
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)N2C(C)CCCC2C)c(OC)c1
InChIInChI=1S/C18H25N5O3S/c1-12-6-5-7-13(2)22(12)17(24)11-27-18-19-20-21-23(18)15-9-8-14(25-3)10-16(15)26-4/h8-10,12-13H,5-7,11H2,1-4H3
InChIKeyRYFCRQICUPSHRP-UHFFFAOYSA-N
XLogP2.56
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 652400) is 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone is COc1ccc(-n2nnnc2SCC(=O)N2C(C)CCCC2C)c(OC)c1.
What is the InChIKey of 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is RYFCRQICUPSHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-12-6-5-7-13(2)22(12)17(24)11-27-18-19-20-21-23(18)15-9-8-14(25-3)10-16(15)26-4/h8-10,12-13H,5-7,11H2,1-4H3.
What are the key properties of 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 391.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 652400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).