[2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate

C23H30F3N4O3S+ — CID 154668084

IUPAC[2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.CC1(c2cccc(-c3csc(NC(C[NH3+])=C4CCC4)n3)n2)CCOCC1
InChIInChI=1S/C20H26N4OS.C3H3F3O2/c1-20(8-10-25-11-9-20)18-7-3-6-15(22-18)17-13-26-19(24-17)23-16(12-21)14-4-2-5-14;1-2(7)8-3(4,5)6/h3,6-7,13H,2,4-5,8-12,21H2,1H3,(H,23,24);1H3/p+1
InChIKeyNPKWKIGTSQPWKV-UHFFFAOYSA-O
MW499.58 g/mol
LogP4.43
Rot. Bonds5

About [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate

[2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate (PubChem CID 154668084) has the molecular formula C23H30F3N4O3S+ and a molecular weight of 499.58 g/mol. Its IUPAC name is [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate.

Molecular Properties

Compound Name[2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate
PubChem CID154668084
Molecular FormulaC23H30F3N4O3S+
Molecular Weight499.58 g/mol
Exact Mass499.20
IUPAC Name[2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.CC1(c2cccc(-c3csc(NC(C[NH3+])=C4CCC4)n3)n2)CCOCC1
InChIInChI=1S/C20H26N4OS.C3H3F3O2/c1-20(8-10-25-11-9-20)18-7-3-6-15(22-18)17-13-26-19(24-17)23-16(12-21)14-4-2-5-14;1-2(7)8-3(4,5)6/h3,6-7,13H,2,4-5,8-12,21H2,1H3,(H,23,24);1H3/p+1
InChIKeyNPKWKIGTSQPWKV-UHFFFAOYSA-O
XLogP4.43
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate?
The IUPAC name of [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate (CID 154668084) is [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate.
What is the SMILES notation for [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate?
The canonical SMILES for [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate is CC(=O)OC(F)(F)F.CC1(c2cccc(-c3csc(NC(C[NH3+])=C4CCC4)n3)n2)CCOCC1.
What is the InChIKey of [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate?
The InChIKey is NPKWKIGTSQPWKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4OS.C3H3F3O2/c1-20(8-10-25-11-9-20)18-7-3-6-15(22-18)17-13-26-19(24-17)23-16(12-21)14-4-2-5-14;1-2(7)8-3(4,5)6/h3,6-7,13H,2,4-5,8-12,21H2,1H3,(H,23,24);1H3/p+1.
What are the key properties of [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate?
[2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate has a molecular weight of 499.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclobutylidene-2-[[4-[6-(4-methyloxan-4-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;trifluoromethyl acetate is sourced from PubChem (CID 154668084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).