(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C21H32N4O2S — CID 170126221

IUPAC(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CCCOC)nn2)[C@@H](C)C1
InChIInChI=1S/C21H32N4O2S/c1-4-18-12-19-20(28-18)6-11-27-21(19)7-9-24(16(2)13-21)14-17-15-25(23-22-17)8-5-10-26-3/h12,15-16H,4-11,13-14H2,1-3H3/t16-,21+/m0/s1
InChIKeyZNCVRPJCODVULY-HRAATJIYSA-N
MW404.58 g/mol
LogP3.39
Rot. Bonds7

About (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 170126221) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID170126221
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CCCOC)nn2)[C@@H](C)C1
InChIInChI=1S/C21H32N4O2S/c1-4-18-12-19-20(28-18)6-11-27-21(19)7-9-24(16(2)13-21)14-17-15-25(23-22-17)8-5-10-26-3/h12,15-16H,4-11,13-14H2,1-3H3/t16-,21+/m0/s1
InChIKeyZNCVRPJCODVULY-HRAATJIYSA-N
XLogP3.39
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 170126221) is (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CCCOC)nn2)[C@@H](C)C1.
What is the InChIKey of (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is ZNCVRPJCODVULY-HRAATJIYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-4-18-12-19-20(28-18)6-11-27-21(19)7-9-24(16(2)13-21)14-17-15-25(23-22-17)8-5-10-26-3/h12,15-16H,4-11,13-14H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 404.58 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 170126221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).