1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]

C22H28F3N7OS — CID 172575412

IUPAC1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]
SMILESC[C@@H]1[C@H](N2CCNCC2)CN1c1cc(N2CCC3(CC2)OCc2ncsc23)nc(C(F)(F)F)n1
InChIInChI=1S/C22H28F3N7OS/c1-14-16(30-8-4-26-5-9-30)11-32(14)18-10-17(28-20(29-18)22(23,24)25)31-6-2-21(3-7-31)19-15(12-33-21)27-13-34-19/h10,13-14,16,26H,2-9,11-12H2,1H3/t14-,16-/m1/s1
InChIKeyIWCGJDQMOMOJBL-GDBMZVCRSA-N
MW495.58 g/mol
LogP2.46
Rot. Bonds3

About 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]

1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine] (PubChem CID 172575412) has the molecular formula C22H28F3N7OS and a molecular weight of 495.58 g/mol. Its IUPAC name is 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine].

Molecular Properties

Compound Name1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]
PubChem CID172575412
Molecular FormulaC22H28F3N7OS
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]
SMILESC[C@@H]1[C@H](N2CCNCC2)CN1c1cc(N2CCC3(CC2)OCc2ncsc23)nc(C(F)(F)F)n1
InChIInChI=1S/C22H28F3N7OS/c1-14-16(30-8-4-26-5-9-30)11-32(14)18-10-17(28-20(29-18)22(23,24)25)31-6-2-21(3-7-31)19-15(12-33-21)27-13-34-19/h10,13-14,16,26H,2-9,11-12H2,1H3/t14-,16-/m1/s1
InChIKeyIWCGJDQMOMOJBL-GDBMZVCRSA-N
XLogP2.46
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine] with MolForge

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Related Compounds

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
tert-butyl 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]piperazine-1-carboxylate
CID 172575223
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'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]
CID 172575318

Frequently Asked Questions

What is the IUPAC name of 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]?
The IUPAC name of 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine] (CID 172575412) is 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine].
What is the SMILES notation for 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]?
The canonical SMILES for 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine] is C[C@@H]1[C@H](N2CCNCC2)CN1c1cc(N2CCC3(CC2)OCc2ncsc23)nc(C(F)(F)F)n1.
What is the InChIKey of 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]?
The InChIKey is IWCGJDQMOMOJBL-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H28F3N7OS/c1-14-16(30-8-4-26-5-9-30)11-32(14)18-10-17(28-20(29-18)22(23,24)25)31-6-2-21(3-7-31)19-15(12-33-21)27-13-34-19/h10,13-14,16,26H,2-9,11-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine]?
1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine] has a molecular weight of 495.58 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-[(2R,3R)-2-methyl-3-piperazin-1-ylazetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]spiro[4H-furo[3,4-d][1,3]thiazole-6,4'-piperidine] is sourced from PubChem (CID 172575412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).