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

C22H34N4O3S2 — CID 169139818

IUPAC1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cn(CCS(=O)(=O)C(C)(C)C)nn2)CC1
InChIInChI=1S/C22H34N4O3S2/c1-5-18-14-19-20(30-18)6-12-29-22(19)7-9-25(10-8-22)15-17-16-26(24-23-17)11-13-31(27,28)21(2,3)4/h14,16H,5-13,15H2,1-4H3
InChIKeySTVXOTCRQWFKOE-UHFFFAOYSA-N
MW466.67 g/mol
LogP3.18
Rot. Bonds6

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

1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169139818) has the molecular formula C22H34N4O3S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169139818
Molecular FormulaC22H34N4O3S2
Molecular Weight466.67 g/mol
Exact Mass466.21
IUPAC Name1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cn(CCS(=O)(=O)C(C)(C)C)nn2)CC1
InChIInChI=1S/C22H34N4O3S2/c1-5-18-14-19-20(30-18)6-12-29-22(19)7-9-25(10-8-22)15-17-16-26(24-23-17)11-13-31(27,28)21(2,3)4/h14,16H,5-13,15H2,1-4H3
InChIKeySTVXOTCRQWFKOE-UHFFFAOYSA-N
XLogP3.18
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169139818) is 1'-[[1-(2-tert-butylsulfonylethyl)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-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCOC21CCN(Cc2cn(CCS(=O)(=O)C(C)(C)C)nn2)CC1.
What is the InChIKey of 1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is STVXOTCRQWFKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S2/c1-5-18-14-19-20(30-18)6-12-29-22(19)7-9-25(10-8-22)15-17-16-26(24-23-17)11-13-31(27,28)21(2,3)4/h14,16H,5-13,15H2,1-4H3.
What are the key properties of 1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 466.67 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169139818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).