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

C28H34F3N7O3S — CID 172575196

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(c3cc(N4CCC5(CC4)OCc4ncsc45)nc(C(F)(F)F)c3C#N)C2)CC1
InChIInChI=1S/C28H34F3N7O3S/c1-26(2,3)41-25(39)37-10-8-35(9-11-37)18-14-38(15-18)21-12-22(34-23(19(21)13-32)28(29,30)31)36-6-4-27(5-7-36)24-20(16-40-27)33-17-42-24/h12,17-18H,4-11,14-16H2,1-3H3
InChIKeyIFRIDHMWQKRCAC-UHFFFAOYSA-N
MW605.69 g/mol
LogP4.20
Rot. Bonds3

About 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

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 (PubChem CID 172575196) has the molecular formula C28H34F3N7O3S and a molecular weight of 605.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172575196
Molecular FormulaC28H34F3N7O3S
Molecular Weight605.69 g/mol
Exact Mass605.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(c3cc(N4CCC5(CC4)OCc4ncsc45)nc(C(F)(F)F)c3C#N)C2)CC1
InChIInChI=1S/C28H34F3N7O3S/c1-26(2,3)41-25(39)37-10-8-35(9-11-37)18-14-38(15-18)21-12-22(34-23(19(21)13-32)28(29,30)31)36-6-4-27(5-7-36)24-20(16-40-27)33-17-42-24/h12,17-18H,4-11,14-16H2,1-3H3
InChIKeyIFRIDHMWQKRCAC-UHFFFAOYSA-N
XLogP4.20
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

Tert-butyl 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]piperazine-1-carboxylate
CID 172575200
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(C2CN(c3cc(N4CCC5(CC4)OCc4ncsc45)nc(C(F)(F)F)c3C#N)C2)CC1.
What is the InChIKey of 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?
The InChIKey is IFRIDHMWQKRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O3S/c1-26(2,3)41-25(39)37-10-8-35(9-11-37)18-14-38(15-18)21-12-22(34-23(19(21)13-32)28(29,30)31)36-6-4-27(5-7-36)24-20(16-40-27)33-17-42-24/h12,17-18H,4-11,14-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 605.69 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172575196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).