1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine

C12H13ClN2OS — CID 106923151

IUPAC1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ncco2)c(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-8(14-2)9-3-4-11(10(13)7-9)17-12-15-5-6-16-12/h3-8,14H,1-2H3
InChIKeyHIMPTTFDDHOFSA-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.76
Rot. Bonds4

About 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine

1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 106923151) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine
PubChem CID106923151
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2ncco2)c(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-8(14-2)9-3-4-11(10(13)7-9)17-12-15-5-6-16-12/h3-8,14H,1-2H3
InChIKeyHIMPTTFDDHOFSA-UHFFFAOYSA-N
XLogP3.76
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-methoxy-3-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]-N-methylethanamine
CID 106927297
1-[4-ethoxy-3-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]-N-methylethanamine
CID 106927422
1-[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 106926417
1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine
CID 63533351
(1R)-1-[3-bromo-4-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanol
CID 106926854
1-[3-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylethanamine
CID 62912278
(1S)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130663868
(1R)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130690836
1-(3-chloro-4-pyrazin-2-ylsulfanylphenyl)-N-ethylethanamine
CID 55247555
2-(4,6-dichloropyrimidin-2-yl)sulfanyl-1,3-oxazole
CID 172684469
(1S)-1-[5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]ethanamine
CID 106923107
(1R)-1-[6-(1,3-oxazol-2-ylsulfanyl)-3-pyridinyl]ethanamine
CID 106923159

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine (CID 106923151) is 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1ccc(Sc2ncco2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is HIMPTTFDDHOFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8(14-2)9-3-4-11(10(13)7-9)17-12-15-5-6-16-12/h3-8,14H,1-2H3.
What are the key properties of 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine?
1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 268.77 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 106923151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).