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

C27H34F2N6O2S — CID 172575385

IUPAC1-[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
SMILESC=CC(=O)N1CCN(C2CN(c3cc(N4CCC5(CC4)OCCc4ncsc45)nc(C(F)F)c3C)C2)CC1
InChIInChI=1S/C27H34F2N6O2S/c1-3-23(36)34-11-9-32(10-12-34)19-15-35(16-19)21-14-22(31-24(18(21)2)26(28)29)33-7-5-27(6-8-33)25-20(4-13-37-27)30-17-38-25/h3,14,17,19,26H,1,4-13,15-16H2,2H3
InChIKeyTUOBROPBIIFCPM-UHFFFAOYSA-N
MW544.67 g/mol
LogP3.37
Rot. Bonds5

About 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

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 (PubChem CID 172575385) has the molecular formula C27H34F2N6O2S and a molecular weight of 544.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID172575385
Molecular FormulaC27H34F2N6O2S
Molecular Weight544.67 g/mol
Exact Mass544.24
IUPAC Name1-[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
SMILESC=CC(=O)N1CCN(C2CN(c3cc(N4CCC5(CC4)OCCc4ncsc45)nc(C(F)F)c3C)C2)CC1
InChIInChI=1S/C27H34F2N6O2S/c1-3-23(36)34-11-9-32(10-12-34)19-15-35(16-19)21-14-22(31-24(18(21)2)26(28)29)33-7-5-27(6-8-33)25-20(4-13-37-27)30-17-38-25/h3,14,17,19,26H,1,4-13,15-16H2,2H3
InChIKeyTUOBROPBIIFCPM-UHFFFAOYSA-N
XLogP3.37
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-[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
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
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-[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(C2CN(c3cc(N4CCC5(CC4)OCCc4ncsc45)nc(C(F)F)c3C)C2)CC1.
What is the InChIKey of 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?
The InChIKey is TUOBROPBIIFCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O2S/c1-3-23(36)34-11-9-32(10-12-34)19-15-35(16-19)21-14-22(31-24(18(21)2)26(28)29)33-7-5-27(6-8-33)25-20(4-13-37-27)30-17-38-25/h3,14,17,19,26H,1,4-13,15-16H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 544.67 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172575385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).