(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine

C13H16ClN3OS — CID 662496

IUPAC(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)11(15)12-16-17-13(18-12)19-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7,15H2,1-2H3/t11-/m0/s1
InChIKeyGKMBUXNEQJIGBH-NSHDSACASA-N
MW297.81 g/mol
LogP3.67
Rot. Bonds5

About (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine

(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine (PubChem CID 662496) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
PubChem CID662496
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)11(15)12-16-17-13(18-12)19-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7,15H2,1-2H3/t11-/m0/s1
InChIKeyGKMBUXNEQJIGBH-NSHDSACASA-N
XLogP3.67
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine (CID 662496) is (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine is CC(C)[C@H](N)c1nnc(SCc2ccc(Cl)cc2)o1.
What is the InChIKey of (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
The InChIKey is GKMBUXNEQJIGBH-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8(2)11(15)12-16-17-13(18-12)19-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7,15H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine?
(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine has a molecular weight of 297.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 662496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).