2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C16H19ClFN5OS — CID 7436462

IUPAC2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H19ClFN5OS/c1-10-4-3-5-11(2)22(10)15(24)9-25-16-19-20-21-23(16)12-6-7-14(18)13(17)8-12/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11+
InChIKeyWBDLIADAGQJNOM-PHIMTYICSA-N
MW383.88 g/mol
LogP3.34
Rot. Bonds4

About 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 7436462) has the molecular formula C16H19ClFN5OS and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID7436462
Molecular FormulaC16H19ClFN5OS
Molecular Weight383.88 g/mol
Exact Mass383.10
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H19ClFN5OS/c1-10-4-3-5-11(2)22(10)15(24)9-25-16-19-20-21-23(16)12-6-7-14(18)13(17)8-12/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11+
InChIKeyWBDLIADAGQJNOM-PHIMTYICSA-N
XLogP3.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2610511
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate
CID 7473069
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2389910
N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 598507
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7170363
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126115263
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7455254
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7582608
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2610330
2-(2,5-dichlorophenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3497749
N-(3-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4575267

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 7436462) is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is WBDLIADAGQJNOM-PHIMTYICSA-N. The full InChI is InChI=1S/C16H19ClFN5OS/c1-10-4-3-5-11(2)22(10)15(24)9-25-16-19-20-21-23(16)12-6-7-14(18)13(17)8-12/h6-8,10-11H,3-5,9H2,1-2H3/t10-,11+.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 383.88 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7436462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).