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-(1H-imidazol-5-yl)ethane-1,2-dione

C23H30N4O3S — CID 169139452

IUPAC1-[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-(1H-imidazol-5-yl)ethane-1,2-dione
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)C(=O)c3cnc[nH]3)C2)[C@@H](C)C1
InChIInChI=1S/C23H30N4O3S/c1-3-17-8-18-20(31-17)4-7-30-23(18)5-6-26(15(2)9-23)11-16-12-27(13-16)22(29)21(28)19-10-24-14-25-19/h8,10,14-16H,3-7,9,11-13H2,1-2H3,(H,24,25)/t15-,23+/m0/s1
InChIKeyMERJPPNEJLYHFY-NPMXOYFQSA-N
MW442.59 g/mol
LogP2.63
Rot. Bonds5

About 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-(1H-imidazol-5-yl)ethane-1,2-dione

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-(1H-imidazol-5-yl)ethane-1,2-dione (PubChem CID 169139452) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 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-(1H-imidazol-5-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[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-(1H-imidazol-5-yl)ethane-1,2-dione
PubChem CID169139452
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name1-[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-(1H-imidazol-5-yl)ethane-1,2-dione
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)C(=O)c3cnc[nH]3)C2)[C@@H](C)C1
InChIInChI=1S/C23H30N4O3S/c1-3-17-8-18-20(31-17)4-7-30-23(18)5-6-26(15(2)9-23)11-16-12-27(13-16)22(29)21(28)19-10-24-14-25-19/h8,10,14-16H,3-7,9,11-13H2,1-2H3,(H,24,25)/t15-,23+/m0/s1
InChIKeyMERJPPNEJLYHFY-NPMXOYFQSA-N
XLogP2.63
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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-(1H-imidazol-5-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(1H-imidazol-5-yl)ethane-1,2-dione?
The IUPAC name of 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-(1H-imidazol-5-yl)ethane-1,2-dione (CID 169139452) is 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-(1H-imidazol-5-yl)ethane-1,2-dione.
What is the SMILES notation for 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-(1H-imidazol-5-yl)ethane-1,2-dione?
The canonical SMILES for 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-(1H-imidazol-5-yl)ethane-1,2-dione is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)C(=O)c3cnc[nH]3)C2)[C@@H](C)C1.
What is the InChIKey of 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-(1H-imidazol-5-yl)ethane-1,2-dione?
The InChIKey is MERJPPNEJLYHFY-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-3-17-8-18-20(31-17)4-7-30-23(18)5-6-26(15(2)9-23)11-16-12-27(13-16)22(29)21(28)19-10-24-14-25-19/h8,10,14-16H,3-7,9,11-13H2,1-2H3,(H,24,25)/t15-,23+/m0/s1.
What are the key properties of 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-(1H-imidazol-5-yl)ethane-1,2-dione?
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-(1H-imidazol-5-yl)ethane-1,2-dione has a molecular weight of 442.59 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(1H-imidazol-5-yl)ethane-1,2-dione is sourced from PubChem (CID 169139452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).