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

C29H40F2N6O3S — CID 172575200

IUPACtert-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
SMILESCc1c(N2CC(N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc(N2CCC3(CC2)OCCc2ncsc23)nc1C(F)F
InChIInChI=1S/C29H40F2N6O3S/c1-19-22(37-16-20(17-37)34-10-12-36(13-11-34)27(38)40-28(2,3)4)15-23(33-24(19)26(30)31)35-8-6-29(7-9-35)25-21(5-14-39-29)32-18-41-25/h15,18,20,26H,5-14,16-17H2,1-4H3
InChIKeyZYLJGVCEPBLMND-UHFFFAOYSA-N
MW590.74 g/mol
LogP4.59
Rot. Bonds4

About 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

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 (PubChem CID 172575200) has the molecular formula C29H40F2N6O3S and a molecular weight of 590.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172575200
Molecular FormulaC29H40F2N6O3S
Molecular Weight590.74 g/mol
Exact Mass590.29
IUPAC Nametert-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
SMILESCc1c(N2CC(N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc(N2CCC3(CC2)OCCc2ncsc23)nc1C(F)F
InChIInChI=1S/C29H40F2N6O3S/c1-19-22(37-16-20(17-37)34-10-12-36(13-11-34)27(38)40-28(2,3)4)15-23(33-24(19)26(30)31)35-8-6-29(7-9-35)25-21(5-14-39-29)32-18-41-25/h15,18,20,26H,5-14,16-17H2,1-4H3
InChIKeyZYLJGVCEPBLMND-UHFFFAOYSA-N
XLogP4.59
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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
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-[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-[10-(Difluoromethyl)-12-[4-[4-(3-methoxyoxetan-3-yl)-1,3-thiazol-5-yl]piperidin-1-yl]-2,11-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 178582895
1-[4-[(4R,5S)-10-(difluoromethyl)-12-[4-[4-(3-methoxyoxetan-3-yl)-1,3-thiazol-5-yl]piperidin-1-yl]-2,11-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 178583234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(N2CC(N3CCN(C(=O)OC(C)(C)C)CC3)C2)cc(N2CCC3(CC2)OCCc2ncsc23)nc1C(F)F.
What is the InChIKey of 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?
The InChIKey is ZYLJGVCEPBLMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N6O3S/c1-19-22(37-16-20(17-37)34-10-12-36(13-11-34)27(38)40-28(2,3)4)15-23(33-24(19)26(30)31)35-8-6-29(7-9-35)25-21(5-14-39-29)32-18-41-25/h15,18,20,26H,5-14,16-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 590.74 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172575200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).