(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine

C15H21N3OS — CID 104900198

IUPAC(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)[C@H](N)c1nc(CSc2ccc(C)cc2)no1
InChIInChI=1S/C15H21N3OS/c1-4-11(3)14(16)15-17-13(18-19-15)9-20-12-7-5-10(2)6-8-12/h5-8,11,14H,4,9,16H2,1-3H3/t11?,14-/m0/s1
InChIKeyKVFYSZLTZMUGBL-IAXJKZSUSA-N
MW291.42 g/mol
LogP3.72
Rot. Bonds6

About (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine

(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104900198) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104900198
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)[C@H](N)c1nc(CSc2ccc(C)cc2)no1
InChIInChI=1S/C15H21N3OS/c1-4-11(3)14(16)15-17-13(18-19-15)9-20-12-7-5-10(2)6-8-12/h5-8,11,14H,4,9,16H2,1-3H3/t11?,14-/m0/s1
InChIKeyKVFYSZLTZMUGBL-IAXJKZSUSA-N
XLogP3.72
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine with MolForge

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Related Compounds

(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900190
(1R)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901698
5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66063971
N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 66064262
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901690
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901695
1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66063975
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65133449
(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900136
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 66144794
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104900198) is (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(C)[C@H](N)c1nc(CSc2ccc(C)cc2)no1.
What is the InChIKey of (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is KVFYSZLTZMUGBL-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-4-11(3)14(16)15-17-13(18-19-15)9-20-12-7-5-10(2)6-8-12/h5-8,11,14H,4,9,16H2,1-3H3/t11?,14-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 291.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104900198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).