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

C16H21ClN2S — CID 104862911

IUPAC(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
SMILESC[C@@H](NCc1csc(C(C)(C)C)n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2S/c1-11(12-5-7-13(17)8-6-12)18-9-14-10-20-15(19-14)16(2,3)4/h5-8,10-11,18H,9H2,1-4H3/t11-/m1/s1
InChIKeyFXSVJWQGOQYVGY-LLVKDONJSA-N
MW308.88 g/mol
LogP4.94
Rot. Bonds4

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

(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine (PubChem CID 104862911) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is (1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
PubChem CID104862911
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
SMILESC[C@@H](NCc1csc(C(C)(C)C)n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2S/c1-11(12-5-7-13(17)8-6-12)18-9-14-10-20-15(19-14)16(2,3)4/h5-8,10-11,18H,9H2,1-4H3/t11-/m1/s1
InChIKeyFXSVJWQGOQYVGY-LLVKDONJSA-N
XLogP4.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 104862921
1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 86843042
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 115592159
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 115591923
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol
CID 111753643
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-methylpentan-2-amine
CID 115715580
6-[(1S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 95582546
N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8636034
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639877
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111436836
4-[(1-phenylethylamino)methyl]-1,3-thiazol-2-amine
CID 82475637

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine?
The IUPAC name of (1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine (CID 104862911) is (1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine?
The canonical SMILES for (1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine is C[C@@H](NCc1csc(C(C)(C)C)n1)c1ccc(Cl)cc1.
What is the InChIKey of (1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine?
The InChIKey is FXSVJWQGOQYVGY-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-11(12-5-7-13(17)8-6-12)18-9-14-10-20-15(19-14)16(2,3)4/h5-8,10-11,18H,9H2,1-4H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine?
(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine has a molecular weight of 308.88 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 104862911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).