2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone

C17H23N5OS — CID 654690

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnnn1Cc1ccccc1
InChIInChI=1S/C17H23N5OS/c1-13-7-6-8-14(2)22(13)16(23)12-24-17-18-19-20-21(17)11-15-9-4-3-5-10-15/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3
InChIKeyFAGITNSBBWEHKG-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.60
Rot. Bonds5

About 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 654690) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID654690
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnnn1Cc1ccccc1
InChIInChI=1S/C17H23N5OS/c1-13-7-6-8-14(2)22(13)16(23)12-24-17-18-19-20-21(17)11-15-9-4-3-5-10-15/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3
InChIKeyFAGITNSBBWEHKG-UHFFFAOYSA-N
XLogP2.60
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 654690) is 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone is CC1CCCC(C)N1C(=O)CSc1nnnn1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is FAGITNSBBWEHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-7-6-8-14(2)22(13)16(23)12-24-17-18-19-20-21(17)11-15-9-4-3-5-10-15/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3.
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 345.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 654690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).