(1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine

C18H16Cl2N2S — CID 9254406

IUPAC(1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1csc(-c2ccccc2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2S/c1-12(16-8-7-14(19)9-17(16)20)21-10-15-11-23-18(22-15)13-5-3-2-4-6-13/h2-9,11-12,21H,10H2,1H3/t12-/m0/s1
InChIKeyWMQXFDJVSUPVNK-LBPRGKRZSA-N
MW363.31 g/mol
LogP5.97
Rot. Bonds5

About (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine

(1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine (PubChem CID 9254406) has the molecular formula C18H16Cl2N2S and a molecular weight of 363.31 g/mol. Its IUPAC name is (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine
PubChem CID9254406
Molecular FormulaC18H16Cl2N2S
Molecular Weight363.31 g/mol
Exact Mass362.04
IUPAC Name(1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1csc(-c2ccccc2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2S/c1-12(16-8-7-14(19)9-17(16)20)21-10-15-11-23-18(22-15)13-5-3-2-4-6-13/h2-9,11-12,21H,10H2,1H3/t12-/m0/s1
InChIKeyWMQXFDJVSUPVNK-LBPRGKRZSA-N
XLogP5.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.31
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233985
(1R)-1-(2-chlorophenyl)-N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 9306498
(1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 97021228
(1S)-1-(2-chlorophenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 51929924
(1R)-1-(2-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 28781310
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
1-(2,4-dichlorophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103776206
1-(2,4-dichlorophenyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
CID 78918734
(1S)-1-(4-methylphenyl)-1-phenyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 9393421
1-(2,4-dichlorophenyl)-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 22483117
N-(1-azulen-1-ylethyl)-3-(2-phenyl-1,3-thiazol-4-yl)propan-1-amine
CID 68814745
N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60641063

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine (CID 9254406) is (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine is C[C@H](NCc1csc(-c2ccccc2)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine?
The InChIKey is WMQXFDJVSUPVNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16Cl2N2S/c1-12(16-8-7-14(19)9-17(16)20)21-10-15-11-23-18(22-15)13-5-3-2-4-6-13/h2-9,11-12,21H,10H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine?
(1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine has a molecular weight of 363.31 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 9254406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).