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

C24H30N2O2S — CID 169139543

IUPAC[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone
SMILESCCc1cc2c(s1)CCOC21CCN(CC2CN(C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C24H30N2O2S/c1-2-20-14-21-22(29-20)8-13-28-24(21)9-11-25(12-10-24)15-18-16-26(17-18)23(27)19-6-4-3-5-7-19/h3-7,14,18H,2,8-13,15-17H2,1H3
InChIKeyUEUVJNMDBJSUQH-UHFFFAOYSA-N
MW410.58 g/mol
LogP3.95
Rot. Bonds4

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

[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone (PubChem CID 169139543) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is [3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone
PubChem CID169139543
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone
SMILESCCc1cc2c(s1)CCOC21CCN(CC2CN(C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C24H30N2O2S/c1-2-20-14-21-22(29-20)8-13-28-24(21)9-11-25(12-10-24)15-18-16-26(17-18)23(27)19-6-4-3-5-7-19/h3-7,14,18H,2,8-13,15-17H2,1H3
InChIKeyUEUVJNMDBJSUQH-UHFFFAOYSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 170128106
(2-fluorophenyl) N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate
CID 169139084
N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide
CID 169138932
N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-1,3-dihydroxycyclobutane-1-carboxamide
CID 169140118
propan-2-yl N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate
CID 169139105
1'-[(1-methylpiperidin-3-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691967
1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 169140310
5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid
CID 169139909
[1'-(cyclopentylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-yl]-morpholin-4-ylmethanone
CID 170504531
1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164695712
1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one
CID 169139971
(5R)-5-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidine-1-carbonyl]pyrrolidin-2-one
CID 169138961

Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone (CID 169139543) is [3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone is CCc1cc2c(s1)CCOC21CCN(CC2CN(C(=O)c3ccccc3)C2)CC1.
What is the InChIKey of [3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone?
The InChIKey is UEUVJNMDBJSUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-2-20-14-21-22(29-20)8-13-28-24(21)9-11-25(12-10-24)15-18-16-26(17-18)23(27)19-6-4-3-5-7-19/h3-7,14,18H,2,8-13,15-17H2,1H3.
What are the key properties of [3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone?
[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone has a molecular weight of 410.58 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]azetidin-1-yl]-phenylmethanone is sourced from PubChem (CID 169139543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).