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

C21H32N2O4S2 — CID 169138932

IUPACN-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide
SMILESCCc1cc2c(s1)CCOC21CCN(CC2CC(NC(=O)CS(C)(=O)=O)C2)CC1
InChIInChI=1S/C21H32N2O4S2/c1-3-17-12-18-19(28-17)4-9-27-21(18)5-7-23(8-6-21)13-15-10-16(11-15)22-20(24)14-29(2,25)26/h12,15-16H,3-11,13-14H2,1-2H3,(H,22,24)
InChIKeyCAYHOWZCUVRGFO-UHFFFAOYSA-N
MW440.63 g/mol
LogP2.11
Rot. Bonds6

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

N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide (PubChem CID 169138932) has the molecular formula C21H32N2O4S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide
PubChem CID169138932
Molecular FormulaC21H32N2O4S2
Molecular Weight440.63 g/mol
Exact Mass440.18
IUPAC NameN-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide
SMILESCCc1cc2c(s1)CCOC21CCN(CC2CC(NC(=O)CS(C)(=O)=O)C2)CC1
InChIInChI=1S/C21H32N2O4S2/c1-3-17-12-18-19(28-17)4-9-27-21(18)5-7-23(8-6-21)13-15-10-16(11-15)22-20(24)14-29(2,25)26/h12,15-16H,3-11,13-14H2,1-2H3,(H,22,24)
InChIKeyCAYHOWZCUVRGFO-UHFFFAOYSA-N
XLogP2.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide (CID 169138932) is N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide is CCc1cc2c(s1)CCOC21CCN(CC2CC(NC(=O)CS(C)(=O)=O)C2)CC1.
What is the InChIKey of N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide?
The InChIKey is CAYHOWZCUVRGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S2/c1-3-17-12-18-19(28-17)4-9-27-21(18)5-7-23(8-6-21)13-15-10-16(11-15)22-20(24)14-29(2,25)26/h12,15-16H,3-11,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide?
N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide has a molecular weight of 440.63 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 169138932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).