[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne

C21H22F3N3OS — CID 143283685

IUPAC[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne
SMILESC#C/C(C)=C/CC.C=CCNc1nc(N)c(C(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H12F3N3OS.C7H10/c1-2-6-19-13-20-12(18)11(22-13)10(21)8-4-3-5-9(7-8)14(15,16)17;1-4-6-7(3)5-2/h2-5,7H,1,6,18H2,(H,19,20);2,6H,4H2,1,3H3/b;7-6+
InChIKeyFGADJPGTBLWJOG-UETGHTDLSA-N
MW421.49 g/mol
LogP5.55
Rot. Bonds6

About [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne

[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne (PubChem CID 143283685) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne.

Molecular Properties

Compound Name[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne
PubChem CID143283685
Molecular FormulaC21H22F3N3OS
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne
SMILESC#C/C(C)=C/CC.C=CCNc1nc(N)c(C(=O)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H12F3N3OS.C7H10/c1-2-6-19-13-20-12(18)11(22-13)10(21)8-4-3-5-9(7-8)14(15,16)17;1-4-6-7(3)5-2/h2-5,7H,1,6,18H2,(H,19,20);2,6H,4H2,1,3H3/b;7-6+
InChIKeyFGADJPGTBLWJOG-UETGHTDLSA-N
XLogP5.55
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-methyl-1,3-thiazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 142830561
pent-1-ene;3-(trifluoromethyl)benzamide
CID 174337968
N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 3443963
[4-amino-2-[[(E)-pent-2-en-2-yl]amino]-1,3-thiazol-5-yl]-(2-chloro-6-fluorophenyl)methanone
CID 142204142
[4-amino-2-[[(E)-pent-2-en-2-yl]amino]-1,3-thiazol-5-yl]-(2-chloro-6-fluorophenyl)methanone;but-3-enoic acid;ethane
CID 142204141
4-amino-N-prop-2-enyl-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 116674069
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
[4-amino-2-(2-phenylethylamino)-1,3-thiazol-5-yl]-phenylmethanone
CID 71733211
2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide
CID 137401071
[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 46285835
N-[3-[(2-amino-2-methylpentanoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119776002
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne?
The IUPAC name of [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne (CID 143283685) is [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne.
What is the SMILES notation for [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne?
The canonical SMILES for [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne is C#C/C(C)=C/CC.C=CCNc1nc(N)c(C(=O)c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne?
The InChIKey is FGADJPGTBLWJOG-UETGHTDLSA-N. The full InChI is InChI=1S/C14H12F3N3OS.C7H10/c1-2-6-19-13-20-12(18)11(22-13)10(21)8-4-3-5-9(7-8)14(15,16)17;1-4-6-7(3)5-2/h2-5,7H,1,6,18H2,(H,19,20);2,6H,4H2,1,3H3/b;7-6+.
What are the key properties of [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne?
[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne has a molecular weight of 421.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne is sourced from PubChem (CID 143283685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).