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

C15H20BrN3OS — CID 66055344

IUPAC3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
SMILESCCNC(C)C(C)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C15H20BrN3OS/c1-4-17-11(3)10(2)15-18-14(19-20-15)9-21-13-7-5-12(16)6-8-13/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeyNIPBLRGLSZGNSK-UHFFFAOYSA-N
MW370.32 g/mol
LogP4.23
Rot. Bonds7

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

3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine (PubChem CID 66055344) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine.

Molecular Properties

Compound Name3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
PubChem CID66055344
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
SMILESCCNC(C)C(C)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C15H20BrN3OS/c1-4-17-11(3)10(2)15-18-14(19-20-15)9-21-13-7-5-12(16)6-8-13/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeyNIPBLRGLSZGNSK-UHFFFAOYSA-N
XLogP4.23
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066723
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 63347742
N-ethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352034
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66038974
(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
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565413
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66054352
N-ethyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63348667
N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 66037079
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145010

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine?
The IUPAC name of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine (CID 66055344) is 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine.
What is the SMILES notation for 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine?
The canonical SMILES for 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine is CCNC(C)C(C)c1nc(CSc2ccc(Br)cc2)no1.
What is the InChIKey of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine?
The InChIKey is NIPBLRGLSZGNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-4-17-11(3)10(2)15-18-14(19-20-15)9-21-13-7-5-12(16)6-8-13/h5-8,10-11,17H,4,9H2,1-3H3.
What are the key properties of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine?
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine has a molecular weight of 370.32 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine is sourced from PubChem (CID 66055344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).