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

C28H38F3N7O3S — CID 172575357

IUPACtert-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
SMILESC[C@@H]1[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)CN1c1cc(N2CCC3(CC2)OCCc2ncsc23)nc(C(F)(F)F)n1
InChIInChI=1S/C28H38F3N7O3S/c1-18-20(35-10-12-37(13-11-35)25(39)41-26(2,3)4)16-38(18)22-15-21(33-24(34-22)28(29,30)31)36-8-6-27(7-9-36)23-19(5-14-40-27)32-17-42-23/h15,17-18,20H,5-14,16H2,1-4H3/t18-,20-/m1/s1
InChIKeyKJNIDVVYROZZIW-UYAOXDASSA-N
MW609.72 g/mol
LogP4.15
Rot. Bonds3

About 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

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 (PubChem CID 172575357) has the molecular formula C28H38F3N7O3S and a molecular weight of 609.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172575357
Molecular FormulaC28H38F3N7O3S
Molecular Weight609.72 g/mol
Exact Mass609.27
IUPAC Nametert-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
SMILESC[C@@H]1[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)CN1c1cc(N2CCC3(CC2)OCCc2ncsc23)nc(C(F)(F)F)n1
InChIInChI=1S/C28H38F3N7O3S/c1-18-20(35-10-12-37(13-11-35)25(39)41-26(2,3)4)16-38(18)22-15-21(33-24(34-22)28(29,30)31)36-8-6-27(7-9-36)23-19(5-14-40-27)32-17-42-23/h15,17-18,20H,5-14,16H2,1-4H3/t18-,20-/m1/s1
InChIKeyKJNIDVVYROZZIW-UYAOXDASSA-N
XLogP4.15
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 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
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
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
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-[(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)-2-methyl-1-[6-[(2R,4S)-2-methyl-4-[4-(oxolan-3-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 178548431
1-[4-[(2R,3R)-2-methyl-1-[6-[(2R,4S)-2-methyl-4-[4-[(3R)-oxolan-3-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 178548432
1-[4-[(2R,3R)-1-[6-[4-[4-(3-fluorooxetan-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 178548479
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-[(2R,3R)-2-methyl-1-[6-[4-[4-[(3R)-oxolan-3-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 178548617
1-[4-[(2R,3R)-1-[6-[(2R)-4-[4-(3-fluorooxetan-3-yl)-1,3-thiazol-5-yl]-2-methylpiperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylazetidin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 178548623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)CN1c1cc(N2CCC3(CC2)OCCc2ncsc23)nc(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is KJNIDVVYROZZIW-UYAOXDASSA-N. The full InChI is InChI=1S/C28H38F3N7O3S/c1-18-20(35-10-12-37(13-11-35)25(39)41-26(2,3)4)16-38(18)22-15-21(33-24(34-22)28(29,30)31)36-8-6-27(7-9-36)23-19(5-14-40-27)32-17-42-23/h15,17-18,20H,5-14,16H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 609.72 g/mol, XLogP of 4.15, 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[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 is sourced from PubChem (CID 172575357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).