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

C14H18ClN3OS — CID 104899541

IUPAC(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)c1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C14H18ClN3OS/c1-14(2,3)12(16)13-17-11(18-19-13)8-20-10-6-4-5-9(15)7-10/h4-7,12H,8,16H2,1-3H3/t12-/m1/s1
InChIKeyCUYGIYUWHQHCRZ-GFCCVEGCSA-N
MW311.84 g/mol
LogP4.06
Rot. Bonds4

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

(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (PubChem CID 104899541) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
PubChem CID104899541
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)c1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C14H18ClN3OS/c1-14(2,3)12(16)13-17-11(18-19-13)8-20-10-6-4-5-9(15)7-10/h4-7,12H,8,16H2,1-3H3/t12-/m1/s1
InChIKeyCUYGIYUWHQHCRZ-GFCCVEGCSA-N
XLogP4.06
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine with MolForge

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Related Compounds

(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909517
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66147724
3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66148676
2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 66148470
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 66147100
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111954
3-[(3-chlorophenyl)sulfanylmethyl]-N-ethyl-1,2,4-oxadiazol-5-amine
CID 66148538
5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66147011
1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 66147101
(1R)-2,2-dimethyl-1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94552169
cyclopropyl-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66111771
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66145752

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (CID 104899541) is (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)[C@H](N)c1nc(CSc2cccc(Cl)c2)no1.
What is the InChIKey of (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is CUYGIYUWHQHCRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-14(2,3)12(16)13-17-11(18-19-13)8-20-10-6-4-5-9(15)7-10/h4-7,12H,8,16H2,1-3H3/t12-/m1/s1.
What are the key properties of (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 311.84 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 104899541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).