N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine

C16H20ClFN2S — CID 114362661

IUPACN-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2ccc(F)c(Cl)c2)nc1C(C)(C)C
InChIInChI=1S/C16H20ClFN2S/c1-5-19-9-13-14(16(2,3)4)20-15(21-13)10-6-7-12(18)11(17)8-10/h6-8,19H,5,9H2,1-4H3
InChIKeyRSMLKJBQCXNFTB-UHFFFAOYSA-N
MW326.87 g/mol
LogP5.01
Rot. Bonds4

About N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine

N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 114362661) has the molecular formula C16H20ClFN2S and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID114362661
Molecular FormulaC16H20ClFN2S
Molecular Weight326.87 g/mol
Exact Mass326.10
IUPAC NameN-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2ccc(F)c(Cl)c2)nc1C(C)(C)C
InChIInChI=1S/C16H20ClFN2S/c1-5-19-9-13-14(16(2,3)4)20-15(21-13)10-6-7-12(18)11(17)8-10/h6-8,19H,5,9H2,1-4H3
InChIKeyRSMLKJBQCXNFTB-UHFFFAOYSA-N
XLogP5.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.87
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114362614
N-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]methyl]ethanamine
CID 43287359
1-[4-tert-butyl-2-(3,4,5-trifluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362417
2-(3-chloro-4-fluorophenyl)-5-propyl-1,3-thiazole-4-carbaldehyde
CID 122476503
N-[[2-(5-bromothiophen-2-yl)-4-tert-butyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114362567
N-[[4-tert-butyl-2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 114363274
N-[[2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82800759
N-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107932029
N-[[3-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 55035889
1-[4-tert-butyl-2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362421
N-[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 82193716
2-[4-bromo-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]ethanol
CID 116852152

Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 114362661) is N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(-c2ccc(F)c(Cl)c2)nc1C(C)(C)C.
What is the InChIKey of N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is RSMLKJBQCXNFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2S/c1-5-19-9-13-14(16(2,3)4)20-15(21-13)10-6-7-12(18)11(17)8-10/h6-8,19H,5,9H2,1-4H3.
What are the key properties of N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 326.87 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-(3-chloro-4-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 114362661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).