1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C21H30F2N4OS — CID 169138896

IUPAC1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(CC2=CN(C3CCC3(F)F)NN2C)CC1
InChIInChI=1S/C21H30F2N4OS/c1-3-16-12-17-18(29-16)5-11-28-20(17)7-9-26(10-8-20)13-15-14-27(24-25(15)2)19-4-6-21(19,22)23/h12,14,19,24H,3-11,13H2,1-2H3
InChIKeyCRNRGSAEDHFOIS-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.48
Rot. Bonds4

About 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169138896) has the molecular formula C21H30F2N4OS and a molecular weight of 424.56 g/mol. Its IUPAC name is 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169138896
Molecular FormulaC21H30F2N4OS
Molecular Weight424.56 g/mol
Exact Mass424.21
IUPAC Name1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(CC2=CN(C3CCC3(F)F)NN2C)CC1
InChIInChI=1S/C21H30F2N4OS/c1-3-16-12-17-18(29-16)5-11-28-20(17)7-9-26(10-8-20)13-15-14-27(24-25(15)2)19-4-6-21(19,22)23/h12,14,19,24H,3-11,13H2,1-2H3
InChIKeyCRNRGSAEDHFOIS-UHFFFAOYSA-N
XLogP3.48
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169138896) is 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCOC21CCN(CC2=CN(C3CCC3(F)F)NN2C)CC1.
What is the InChIKey of 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is CRNRGSAEDHFOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4OS/c1-3-16-12-17-18(29-16)5-11-28-20(17)7-9-26(10-8-20)13-15-14-27(24-25(15)2)19-4-6-21(19,22)23/h12,14,19,24H,3-11,13H2,1-2H3.
What are the key properties of 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 424.56 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169138896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).