(1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine

C16H17ClN4S — CID 97021228

IUPAC(1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1csc(-c2cnn(C)c2)n1)c1ccccc1Cl
InChIInChI=1S/C16H17ClN4S/c1-11(14-5-3-4-6-15(14)17)18-8-13-10-22-16(20-13)12-7-19-21(2)9-12/h3-7,9-11,18H,8H2,1-2H3/t11-/m1/s1
InChIKeyXSOIWFHTRKGSSH-LLVKDONJSA-N
MW332.86 g/mol
LogP4.05
Rot. Bonds5

About (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine

(1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 97021228) has the molecular formula C16H17ClN4S and a molecular weight of 332.86 g/mol. Its IUPAC name is (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID97021228
Molecular FormulaC16H17ClN4S
Molecular Weight332.86 g/mol
Exact Mass332.09
IUPAC Name(1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1csc(-c2cnn(C)c2)n1)c1ccccc1Cl
InChIInChI=1S/C16H17ClN4S/c1-11(14-5-3-4-6-15(14)17)18-8-13-10-22-16(20-13)12-7-19-21(2)9-12/h3-7,9-11,18H,8H2,1-2H3/t11-/m1/s1
InChIKeyXSOIWFHTRKGSSH-LLVKDONJSA-N
XLogP4.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(2-chlorophenyl)-N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 9306498
(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)-1-(2,4-dichlorophenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 9254406
(2S)-1-(4-methylpyrazol-1-yl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 95317597
4-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 115662825
N-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60641063
2-(1-methylpyrazol-4-yl)-4-(phenoxymethyl)-1,3-thiazole
CID 47287665
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine
CID 119114147
1-(2-chlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
CID 24594113
4-butan-2-yl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 112697822
N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 47047800

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine (CID 97021228) is (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine is C[C@@H](NCc1csc(-c2cnn(C)c2)n1)c1ccccc1Cl.
What is the InChIKey of (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is XSOIWFHTRKGSSH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17ClN4S/c1-11(14-5-3-4-6-15(14)17)18-8-13-10-22-16(20-13)12-7-19-21(2)9-12/h3-7,9-11,18H,8H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
(1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 332.86 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chlorophenyl)-N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 97021228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).