2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole

C14H17ClN2O — CID 93298279

IUPAC2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole
SMILESCC(C)CCc1nnc([C@@H](Cl)c2ccccc2)o1
InChIInChI=1S/C14H17ClN2O/c1-10(2)8-9-12-16-17-14(18-12)13(15)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyDFJNEFBNPVNATH-ZDUSSCGKSA-N
MW264.76 g/mol
LogP3.99
Rot. Bonds5

About 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole

2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole (PubChem CID 93298279) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole
PubChem CID93298279
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole
SMILESCC(C)CCc1nnc([C@@H](Cl)c2ccccc2)o1
InChIInChI=1S/C14H17ClN2O/c1-10(2)8-9-12-16-17-14(18-12)13(15)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t13-/m0/s1
InChIKeyDFJNEFBNPVNATH-ZDUSSCGKSA-N
XLogP3.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[chloro(phenyl)methyl]-5-(2-ethoxyethyl)-1,3,4-oxadiazole
CID 55091885
2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole
CID 66476275
2-[chloro(phenyl)methyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 43245591
2-[chloro(phenyl)methyl]-5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole
CID 79802151
2-[chloro(phenyl)methyl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole
CID 43164952
2-bromo-5-(3-methylbutyl)-1,3,4-oxadiazole
CID 114771093
2-[chloro(phenyl)methyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 43245573
2-[chloro(phenyl)methyl]-5-(1-methylcyclohexyl)-1,3,4-oxadiazole
CID 106826447
1,1-diphenyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 52874291
(S)-(5-ethyl-1,3,4-oxadiazol-2-yl)-phenylmethanol
CID 101417641
3-[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 60907292
2-(1-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513036

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole (CID 93298279) is 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole is CC(C)CCc1nnc([C@@H](Cl)c2ccccc2)o1.
What is the InChIKey of 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole?
The InChIKey is DFJNEFBNPVNATH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-10(2)8-9-12-16-17-14(18-12)13(15)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole?
2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole has a molecular weight of 264.76 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-chloro(phenyl)methyl]-5-(3-methylbutyl)-1,3,4-oxadiazole is sourced from PubChem (CID 93298279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).