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

C25H30F3N7O2S — CID 172575211

IUPAC1-[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
SMILESC=CC(=O)N1CCN([C@@H]2CN(c3cc(N4CCC5(CC4)OCc4ncsc45)nc(C(F)(F)F)n3)[C@@H]2C)CC1
InChIInChI=1S/C25H30F3N7O2S/c1-3-21(36)34-10-8-32(9-11-34)18-13-35(16(18)2)20-12-19(30-23(31-20)25(26,27)28)33-6-4-24(5-7-33)22-17(14-37-24)29-15-38-22/h3,12,15-16,18H,1,4-11,13-14H2,2H3/t16-,18-/m1/s1
InChIKeyGNOCTIGOAGRTOK-SJLPKXTDSA-N
MW549.62 g/mol
LogP2.89
Rot. Bonds4

About 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

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 (PubChem CID 172575211) has the molecular formula C25H30F3N7O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID172575211
Molecular FormulaC25H30F3N7O2S
Molecular Weight549.62 g/mol
Exact Mass549.21
IUPAC Name1-[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
SMILESC=CC(=O)N1CCN([C@@H]2CN(c3cc(N4CCC5(CC4)OCc4ncsc45)nc(C(F)(F)F)n3)[C@@H]2C)CC1
InChIInChI=1S/C25H30F3N7O2S/c1-3-21(36)34-10-8-32(9-11-34)18-13-35(16(18)2)20-12-19(30-23(31-20)25(26,27)28)33-6-4-24(5-7-33)22-17(14-37-24)29-15-38-22/h3,12,15-16,18H,1,4-11,13-14H2,2H3/t16-,18-/m1/s1
InChIKeyGNOCTIGOAGRTOK-SJLPKXTDSA-N
XLogP2.89
TPSA77.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN([C@@H]2CN(c3cc(N4CCC5(CC4)OCc4ncsc45)nc(C(F)(F)F)n3)[C@@H]2C)CC1.
What is the InChIKey of 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?
The InChIKey is GNOCTIGOAGRTOK-SJLPKXTDSA-N. The full InChI is InChI=1S/C25H30F3N7O2S/c1-3-21(36)34-10-8-32(9-11-34)18-13-35(16(18)2)20-12-19(30-23(31-20)25(26,27)28)33-6-4-24(5-7-33)22-17(14-37-24)29-15-38-22/h3,12,15-16,18H,1,4-11,13-14H2,2H3/t16-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.62 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172575211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).