2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine

C14H18ClN3OS — CID 66144794

IUPAC2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)C(C)c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C14H18ClN3OS/c1-3-12(16)9(2)14-17-13(18-19-14)8-20-11-6-4-10(15)5-7-11/h4-7,9,12H,3,8,16H2,1-2H3
InChIKeySRQJOQVHOIRWDW-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.86
Rot. Bonds6

About 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine

2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 66144794) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID66144794
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)C(C)c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C14H18ClN3OS/c1-3-12(16)9(2)14-17-13(18-19-14)8-20-11-6-4-10(15)5-7-11/h4-7,9,12H,3,8,16H2,1-2H3
InChIKeySRQJOQVHOIRWDW-UHFFFAOYSA-N
XLogP3.86
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904228
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 65141616
3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837079
(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900198
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900190
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552
(1R)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901698
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66151736
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565413
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901695
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428146

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 66144794) is 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCC(N)C(C)c1nc(CSc2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is SRQJOQVHOIRWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-3-12(16)9(2)14-17-13(18-19-14)8-20-11-6-4-10(15)5-7-11/h4-7,9,12H,3,8,16H2,1-2H3.
What are the key properties of 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine?
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 311.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 66144794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).