N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine

C16H20ClFN2S — CID 104842167

IUPACN-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCCc1nc(-c2ccc(F)cc2Cl)sc1CNCC(C)C
InChIInChI=1S/C16H20ClFN2S/c1-4-14-15(9-19-8-10(2)3)21-16(20-14)12-6-5-11(18)7-13(12)17/h5-7,10,19H,4,8-9H2,1-3H3
InChIKeyVCZDMBKQUCSLGM-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.91
Rot. Bonds6

About N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine

N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 104842167) has the molecular formula C16H20ClFN2S and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID104842167
Molecular FormulaC16H20ClFN2S
Molecular Weight326.87 g/mol
Exact Mass326.10
IUPAC NameN-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCCc1nc(-c2ccc(F)cc2Cl)sc1CNCC(C)C
InChIInChI=1S/C16H20ClFN2S/c1-4-14-15(9-19-8-10(2)3)21-16(20-14)12-6-5-11(18)7-13(12)17/h5-7,10,19H,4,8-9H2,1-3H3
InChIKeyVCZDMBKQUCSLGM-UHFFFAOYSA-N
XLogP4.91
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(2-bromo-5-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107924092
N-[[2-(3,4-difluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 104842156
N-[[2-(2,5-difluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841371
N-[[2-(2,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368646
N-[[4-ethyl-2-(3-methyl-4-pyridinyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 104842149
N-[[2-(2,5-difluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841708
N-[[4-ethyl-2-(furan-3-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 104842115
N-[[2-(4-fluoro-2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114363839
4-[4-ethyl-5-(ethylaminomethyl)-1,3-thiazol-2-yl]-3-fluorophenol
CID 136889740
N-[[2-(3,5-dimethyl-2-pyridinyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 104842077
N-[(4-ethyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 82431089
N-[[4-ethyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 113459625

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine (CID 104842167) is N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine is CCc1nc(-c2ccc(F)cc2Cl)sc1CNCC(C)C.
What is the InChIKey of N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is VCZDMBKQUCSLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2S/c1-4-14-15(9-19-8-10(2)3)21-16(20-14)12-6-5-11(18)7-13(12)17/h5-7,10,19H,4,8-9H2,1-3H3.
What are the key properties of N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 326.87 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chloro-4-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104842167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).