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

C14H18BrN3OS — CID 107145010

IUPAC(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCC[C@H](N)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C14H18BrN3OS/c1-2-3-4-12(16)14-17-13(18-19-14)9-20-11-7-5-10(15)6-8-11/h5-8,12H,2-4,9,16H2,1H3/t12-/m0/s1
InChIKeyNKXAEKJFQPDAPB-LBPRGKRZSA-N
MW356.29 g/mol
LogP4.31
Rot. Bonds7

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

(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 107145010) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID107145010
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCC[C@H](N)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C14H18BrN3OS/c1-2-3-4-12(16)14-17-13(18-19-14)9-20-11-7-5-10(15)6-8-11/h5-8,12H,2-4,9,16H2,1H3/t12-/m0/s1
InChIKeyNKXAEKJFQPDAPB-LBPRGKRZSA-N
XLogP4.31
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565413
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901690
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900190
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685902
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66038974
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
(1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144978
1-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 43670431
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 66070320
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66055344

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 107145010) is (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCCC[C@H](N)c1nc(CSc2ccc(Br)cc2)no1.
What is the InChIKey of (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is NKXAEKJFQPDAPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-2-3-4-12(16)14-17-13(18-19-14)9-20-11-7-5-10(15)6-8-11/h5-8,12H,2-4,9,16H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 356.29 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 107145010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).