[2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate

C24H32F3N4O3S+ — CID 154668416

IUPAC[2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate
SMILESCC.CC(=O)OC(F)(F)F.[NH3+]CC(Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1)=C1CC1
InChIInChI=1S/C19H22N4OS.C3H3F3O2.C2H6/c20-9-15(12-4-5-12)22-18-23-16(11-25-18)14-2-1-3-17(21-14)19-6-7-24-10-13(19)8-19;1-2(7)8-3(4,5)6;1-2/h1-3,11,13H,4-10,20H2,(H,22,23);1H3;1-2H3/p+1
InChIKeyYNZMMYCDHWKCCU-UHFFFAOYSA-O
MW513.61 g/mol
LogP4.68
Rot. Bonds5

About [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate

[2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate (PubChem CID 154668416) has the molecular formula C24H32F3N4O3S+ and a molecular weight of 513.61 g/mol. Its IUPAC name is [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate.

Molecular Properties

Compound Name[2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate
PubChem CID154668416
Molecular FormulaC24H32F3N4O3S+
Molecular Weight513.61 g/mol
Exact Mass513.21
IUPAC Name[2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate
SMILESCC.CC(=O)OC(F)(F)F.[NH3+]CC(Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1)=C1CC1
InChIInChI=1S/C19H22N4OS.C3H3F3O2.C2H6/c20-9-15(12-4-5-12)22-18-23-16(11-25-18)14-2-1-3-17(21-14)19-6-7-24-10-13(19)8-19;1-2(7)8-3(4,5)6;1-2/h1-3,11,13H,4-10,20H2,(H,22,23);1H3;1-2H3/p+1
InChIKeyYNZMMYCDHWKCCU-UHFFFAOYSA-O
XLogP4.68
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate with MolForge

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Related Compounds

[2-Cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate
CID 154668084
[2-[[4-[6-(2,6-Dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]azanium;ethane
CID 154667722
2-amino-N-[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]acetamide
CID 154667723
1-cyclobutylidene-N-[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
CID 154668085
tert-butyl N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamate
CID 154668185
4-[6-(3-Oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-amine
CID 154668496
tert-butyl N-[2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 154669198
2-amino-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]acetamide
CID 154669613
N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]formamide
CID 155037546
2-amino-N-[4-[6-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 173876046
2-amino-N-[4-[6-(2,6-dimethyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 173876048
1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
CID 154668417

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate?
The IUPAC name of [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate (CID 154668416) is [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate.
What is the SMILES notation for [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate?
The canonical SMILES for [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate is CC.CC(=O)OC(F)(F)F.[NH3+]CC(Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1)=C1CC1.
What is the InChIKey of [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate?
The InChIKey is YNZMMYCDHWKCCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4OS.C3H3F3O2.C2H6/c20-9-15(12-4-5-12)22-18-23-16(11-25-18)14-2-1-3-17(21-14)19-6-7-24-10-13(19)8-19;1-2(7)8-3(4,5)6;1-2/h1-3,11,13H,4-10,20H2,(H,22,23);1H3;1-2H3/p+1.
What are the key properties of [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate?
[2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate has a molecular weight of 513.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate is sourced from PubChem (CID 154668416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).