(1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine

C14H17ClN2S — CID 81378017

IUPAC(1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCc1nc(CN[C@@H](C)c2ccccc2Cl)sc1C
InChIInChI=1S/C14H17ClN2S/c1-9-11(3)18-14(17-9)8-16-10(2)12-6-4-5-7-13(12)15/h4-7,10,16H,8H2,1-3H3/t10-/m0/s1
InChIKeyVECLCTGRCXNTEC-JTQLQIEISA-N
MW280.82 g/mol
LogP4.26
Rot. Bonds4

About (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine

(1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine (PubChem CID 81378017) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine
PubChem CID81378017
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name(1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCc1nc(CN[C@@H](C)c2ccccc2Cl)sc1C
InChIInChI=1S/C14H17ClN2S/c1-9-11(3)18-14(17-9)8-16-10(2)12-6-4-5-7-13(12)15/h4-7,10,16H,8H2,1-3H3/t10-/m0/s1
InChIKeyVECLCTGRCXNTEC-JTQLQIEISA-N
XLogP4.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 54964828
(1S)-1-(2-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81377691
(1R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81400388
(1R)-1-(2-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 28781310
(1R)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377100
(1R)-1-(2-chlorophenyl)-N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 81374703
1-(2-chlorophenyl)-N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 43625803
(1R)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81370937
(1S)-1-(2-chlorophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
CID 81378296
1-(2-chlorophenyl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 54883561
1-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 22483034

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine (CID 81378017) is (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine is Cc1nc(CN[C@@H](C)c2ccccc2Cl)sc1C.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine?
The InChIKey is VECLCTGRCXNTEC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-9-11(3)18-14(17-9)8-16-10(2)12-6-4-5-7-13(12)15/h4-7,10,16H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine?
(1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine has a molecular weight of 280.82 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 81378017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).