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

C16H23N3OS — CID 104916136

IUPAC(2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
SMILESCC(C)C[C@H](CN)Cc1nc(CSc2ccccc2)no1
InChIInChI=1S/C16H23N3OS/c1-12(2)8-13(10-17)9-16-18-15(19-20-16)11-21-14-6-4-3-5-7-14/h3-7,12-13H,8-11,17H2,1-2H3/t13-/m0/s1
InChIKeyYGIWUUGKBHYMDO-ZDUSSCGKSA-N
MW305.45 g/mol
LogP3.53
Rot. Bonds8

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

(2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine (PubChem CID 104916136) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
PubChem CID104916136
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name(2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
SMILESCC(C)C[C@H](CN)Cc1nc(CSc2ccccc2)no1
InChIInChI=1S/C16H23N3OS/c1-12(2)8-13(10-17)9-16-18-15(19-20-16)11-21-14-6-4-3-5-7-14/h3-7,12-13H,8-11,17H2,1-2H3/t13-/m0/s1
InChIKeyYGIWUUGKBHYMDO-ZDUSSCGKSA-N
XLogP3.53
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
N,3-dimethyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65143180
(2S)-4-methyl-2-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 104916110
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
(2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine
CID 104916154
(2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916121
2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072376
1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66063975
N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205518
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
(2S)-2-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916111

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine?
The IUPAC name of (2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine (CID 104916136) is (2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine.
What is the SMILES notation for (2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine?
The canonical SMILES for (2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine is CC(C)C[C@H](CN)Cc1nc(CSc2ccccc2)no1.
What is the InChIKey of (2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine?
The InChIKey is YGIWUUGKBHYMDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12(2)8-13(10-17)9-16-18-15(19-20-16)11-21-14-6-4-3-5-7-14/h3-7,12-13H,8-11,17H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine?
(2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine has a molecular weight of 305.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine is sourced from PubChem (CID 104916136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).