(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

C13H15ClN2OS — CID 106923297

IUPAC(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc([C@@H](C)N)cc2Cl)oc1C
InChIInChI=1S/C13H15ClN2OS/c1-7(15)10-4-5-12(11(14)6-10)18-13-16-8(2)9(3)17-13/h4-7H,15H2,1-3H3/t7-/m1/s1
InChIKeyXFAWGRVZXKCDBE-SSDOTTSWSA-N
MW282.80 g/mol
LogP4.12
Rot. Bonds3

About (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 106923297) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID106923297
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nc(Sc2ccc([C@@H](C)N)cc2Cl)oc1C
InChIInChI=1S/C13H15ClN2OS/c1-7(15)10-4-5-12(11(14)6-10)18-13-16-8(2)9(3)17-13/h4-7H,15H2,1-3H3/t7-/m1/s1
InChIKeyXFAWGRVZXKCDBE-SSDOTTSWSA-N
XLogP4.12
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine
CID 106923253
N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine
CID 106923276
1-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-fluorophenyl]-N-methylethanamine
CID 106923277
(1R)-1-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-fluorophenyl]ethanamine
CID 106923280
1-[2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-fluorophenyl]ethanamine
CID 106923288
1-[4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine
CID 106923292
1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]-N-methylethanamine
CID 106923304
1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]-N-ethylethanamine
CID 106923305
1-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorophenyl]-N-methylethanamine
CID 106923306
1-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-6-fluorophenyl]-N-ethylethanamine
CID 106923307
1-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorophenyl]-N-ethylethanamine
CID 106923320
(1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethanamine
CID 106923322

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (CID 106923297) is (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1nc(Sc2ccc([C@@H](C)N)cc2Cl)oc1C.
What is the InChIKey of (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is XFAWGRVZXKCDBE-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-7(15)10-4-5-12(11(14)6-10)18-13-16-8(2)9(3)17-13/h4-7H,15H2,1-3H3/t7-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 282.80 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 106923297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).