4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile

C26H28F3N7O2S — CID 172575270

IUPAC4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(C2CN(c3cc(N4CCC5(CC4)OCc4ncsc45)nc(C(F)(F)F)c3C#N)C2)CC1
InChIInChI=1S/C26H28F3N7O2S/c1-2-22(37)35-9-7-33(8-10-35)17-13-36(14-17)20-11-21(32-23(18(20)12-30)26(27,28)29)34-5-3-25(4-6-34)24-19(15-38-25)31-16-39-24/h2,11,16-17H,1,3-10,13-15H2
InChIKeyZCZCJCNAUGWPLT-UHFFFAOYSA-N
MW559.62 g/mol
LogP2.97
Rot. Bonds4

About 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile

4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 172575270) has the molecular formula C26H28F3N7O2S and a molecular weight of 559.62 g/mol. Its IUPAC name is 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID172575270
Molecular FormulaC26H28F3N7O2S
Molecular Weight559.62 g/mol
Exact Mass559.20
IUPAC Name4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(C2CN(c3cc(N4CCC5(CC4)OCc4ncsc45)nc(C(F)(F)F)c3C#N)C2)CC1
InChIInChI=1S/C26H28F3N7O2S/c1-2-22(37)35-9-7-33(8-10-35)17-13-36(14-17)20-11-21(32-23(18(20)12-30)26(27,28)29)34-5-3-25(4-6-34)24-19(15-38-25)31-16-39-24/h2,11,16-17H,1,3-10,13-15H2
InChIKeyZCZCJCNAUGWPLT-UHFFFAOYSA-N
XLogP2.97
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

tert-butyl 4-[1-[3-cyano-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 172575196
1-[4-[(2R,3R)-2-methyl-1-[6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 172575211
4-(3-piperazin-1-ylazetidin-1-yl)-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 172575278
1-[4-[1-[2-(Difluoromethyl)-3-methyl-6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-4-pyridinyl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 172575385
1-[4-[10-(Difluoromethyl)-12-[4-[4-(3-methoxyoxetan-3-yl)-1,3-thiazol-5-yl]piperidin-1-yl]-2,11-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 178582895
1-[4-[(4R,5S)-10-(difluoromethyl)-12-[4-[4-(3-methoxyoxetan-3-yl)-1,3-thiazol-5-yl]piperidin-1-yl]-2,11-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 178583234

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile (CID 172575270) is 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile is C=CC(=O)N1CCN(C2CN(c3cc(N4CCC5(CC4)OCc4ncsc45)nc(C(F)(F)F)c3C#N)C2)CC1.
What is the InChIKey of 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZCZCJCNAUGWPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2S/c1-2-22(37)35-9-7-33(8-10-35)17-13-36(14-17)20-11-21(32-23(18(20)12-30)26(27,28)29)34-5-3-25(4-6-34)24-19(15-38-25)31-16-39-24/h2,11,16-17H,1,3-10,13-15H2.
What are the key properties of 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile?
4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 559.62 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-prop-2-enoylpiperazin-1-yl)azetidin-1-yl]-6-spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 172575270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).