2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C18H21F3N2OS2 — CID 169140605

IUPAC2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2csc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N2OS2/c1-2-13-9-14-15(26-13)3-8-24-17(14)4-6-23(7-5-17)10-12-11-25-16(22-12)18(19,20)21/h9,11H,2-8,10H2,1H3
InChIKeyPJJLYFBVNITAAW-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.85
Rot. Bonds3

About 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169140605) has the molecular formula C18H21F3N2OS2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169140605
Molecular FormulaC18H21F3N2OS2
Molecular Weight402.51 g/mol
Exact Mass402.10
IUPAC Name2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2csc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N2OS2/c1-2-13-9-14-15(26-13)3-8-24-17(14)4-6-23(7-5-17)10-12-11-25-16(22-12)18(19,20)21/h9,11H,2-8,10H2,1H3
InChIKeyPJJLYFBVNITAAW-UHFFFAOYSA-N
XLogP4.85
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] with MolForge

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Related Compounds

2-ethyl-1'-[(1-methyltriazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140671
2-ethyl-1'-(1,3-thiazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139169
1'-[(1-cyclopropyltriazol-4-yl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138788
1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139818
2-ethyl-1'-[[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140034
1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139849
5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid
CID 169139909
2-ethyl-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139461
2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138623
2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxyethyl)propanamide
CID 169140678
2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide
CID 169139261
2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139073

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169140605) is 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCOC21CCN(Cc2csc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is PJJLYFBVNITAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2OS2/c1-2-13-9-14-15(26-13)3-8-24-17(14)4-6-23(7-5-17)10-12-11-25-16(22-12)18(19,20)21/h9,11H,2-8,10H2,1H3.
What are the key properties of 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 402.51 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169140605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).