4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine

C18H13F3N2O2S — CID 142727014

IUPAC4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1ccc(CNc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)13-4-1-11(2-5-13)8-22-17-23-14(9-26-17)12-3-6-15-16(7-12)25-10-24-15/h1-7,9H,8,10H2,(H,22,23)
InChIKeyITLOWXAFSCJVFB-UHFFFAOYSA-N
MW378.38 g/mol
LogP5.17
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine

4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine (PubChem CID 142727014) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
PubChem CID142727014
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1ccc(CNc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)13-4-1-11(2-5-13)8-22-17-23-14(9-26-17)12-3-6-15-16(7-12)25-10-24-15/h1-7,9H,8,10H2,(H,22,23)
InChIKeyITLOWXAFSCJVFB-UHFFFAOYSA-N
XLogP5.17
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzo(1,3)dioxol-5-yl-thiazol-2-ylamine
CID 727580
4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-amine
CID 332397
N-cyclohexyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 4791502
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-enyl-1,3-thiazol-2-amine
CID 8961860
N~2~-[2-(3,4-dimethoxyphenyl)ethyl]-4'-methyl-4,5'-bi-1,3-thiazole-2,2'-diamine
CID 1108286
4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine
CID 2531056
N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine
CID 684847
N-(4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-yl)cyclopropanecarboxamide
CID 861897
3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acrylamide
CID 1311579
N-(4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-yl)-2-((2-oxo-2-(thiazol-2-ylamino)ethyl)thio)acetamide
CID 2158867
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
4-[2-[[2-[[4-(1,3-Benzodioxol-5-yl)-2-thiazolyl]amino]-2-oxoethyl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester
CID 3239909

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine (CID 142727014) is 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine is FC(F)(F)c1ccc(CNc2nc(-c3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine?
The InChIKey is ITLOWXAFSCJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c19-18(20,21)13-4-1-11(2-5-13)8-22-17-23-14(9-26-17)12-3-6-15-16(7-12)25-10-24-15/h1-7,9H,8,10H2,(H,22,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine has a molecular weight of 378.38 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 142727014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).