N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine

C15H21N3OS — CID 66064262

IUPACN-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nc(CSc2ccc(C)cc2)no1
InChIInChI=1S/C15H21N3OS/c1-4-9-16-12(3)15-17-14(18-19-15)10-20-13-7-5-11(2)6-8-13/h5-8,12,16H,4,9-10H2,1-3H3
InChIKeyICZXQUBTARAHRS-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.73
Rot. Bonds7

About N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine

N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine (PubChem CID 66064262) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
PubChem CID66064262
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nc(CSc2ccc(C)cc2)no1
InChIInChI=1S/C15H21N3OS/c1-4-9-16-12(3)15-17-14(18-19-15)10-20-13-7-5-11(2)6-8-13/h5-8,12,16H,4,9-10H2,1-3H3
InChIKeyICZXQUBTARAHRS-UHFFFAOYSA-N
XLogP3.73
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66063971
(1R)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901698
(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900198
N-ethyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66066337
N-ethyl-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66097623
N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66073373
1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66063975
N-[1-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 65140152
N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066723
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66055344
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine (CID 66064262) is N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1nc(CSc2ccc(C)cc2)no1.
What is the InChIKey of N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine?
The InChIKey is ICZXQUBTARAHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-4-9-16-12(3)15-17-14(18-19-15)10-20-13-7-5-11(2)6-8-13/h5-8,12,16H,4,9-10H2,1-3H3.
What are the key properties of N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine?
N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine has a molecular weight of 291.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 66064262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).