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

C27H36F3N7O3S — CID 172575223

IUPACtert-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
SMILESC[C@@H]1[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)CN1c1cc(N2CCC3(CC2)OCc2ncsc23)nc(C(F)(F)F)n1
InChIInChI=1S/C27H36F3N7O3S/c1-17-19(34-9-11-36(12-10-34)24(38)40-25(2,3)4)14-37(17)21-13-20(32-23(33-21)27(28,29)30)35-7-5-26(6-8-35)22-18(15-39-26)31-16-41-22/h13,16-17,19H,5-12,14-15H2,1-4H3/t17-,19-/m1/s1
InChIKeyGPYDQPHFMXYJNA-IEBWSBKVSA-N
MW595.69 g/mol
LogP4.11
Rot. Bonds3

About 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

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 (PubChem CID 172575223) has the molecular formula C27H36F3N7O3S and a molecular weight of 595.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172575223
Molecular FormulaC27H36F3N7O3S
Molecular Weight595.69 g/mol
Exact Mass595.26
IUPAC Nametert-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
SMILESC[C@@H]1[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)CN1c1cc(N2CCC3(CC2)OCc2ncsc23)nc(C(F)(F)F)n1
InChIInChI=1S/C27H36F3N7O3S/c1-17-19(34-9-11-36(12-10-34)24(38)40-25(2,3)4)14-37(17)21-13-20(32-23(33-21)27(28,29)30)35-7-5-26(6-8-35)22-18(15-39-26)31-16-41-22/h13,16-17,19H,5-12,14-15H2,1-4H3/t17-,19-/m1/s1
InChIKeyGPYDQPHFMXYJNA-IEBWSBKVSA-N
XLogP4.11
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

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
tert-butyl 4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
CID 172575357
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
1-[4-[(2R,3R)-2-methyl-1-[6-spiro[6,7-dihydropyrano[4,3-d][1,3]thiazole-4,4'-piperidine]-1'-yl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 172575459
1-[4-[(2R,3R)-1-[2-(difluoromethyl)-6-[4-[4-(3-methoxyoxetan-3-yl)-1,3-thiazol-5-yl]piperidin-1-yl]pyrimidin-4-yl]-2-methylazetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 178548541
1-[4-[1-[6-[4-[4-(2-Hydroxypropan-2-yl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 178548687
1-[4-[(2R,3R)-1-[6-[4-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylazetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 178549176
1-[4-[(2R,3R)-1-[6-[4-[4-(3-methoxyoxetan-3-yl)-1,3-thiazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylazetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 178549194

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)CN1c1cc(N2CCC3(CC2)OCc2ncsc23)nc(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is GPYDQPHFMXYJNA-IEBWSBKVSA-N. The full InChI is InChI=1S/C27H36F3N7O3S/c1-17-19(34-9-11-36(12-10-34)24(38)40-25(2,3)4)14-37(17)21-13-20(32-23(33-21)27(28,29)30)35-7-5-26(6-8-35)22-18(15-39-26)31-16-41-22/h13,16-17,19H,5-12,14-15H2,1-4H3/t17-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 595.69 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172575223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).