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

C18H25N3OS — CID 135089206

IUPAC1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCC(C)n1cncc1CN1CCC2(CC1)OCCc1sccc12
InChIInChI=1S/C18H25N3OS/c1-14(2)21-13-19-11-15(21)12-20-7-5-18(6-8-20)16-4-10-23-17(16)3-9-22-18/h4,10-11,13-14H,3,5-9,12H2,1-2H3
InChIKeyINGGYVWEXMVXLH-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.59
Rot. Bonds3

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

1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 135089206) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID135089206
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCC(C)n1cncc1CN1CCC2(CC1)OCCc1sccc12
InChIInChI=1S/C18H25N3OS/c1-14(2)21-13-19-11-15(21)12-20-7-5-18(6-8-20)16-4-10-23-17(16)3-9-22-18/h4,10-11,13-14H,3,5-9,12H2,1-2H3
InChIKeyINGGYVWEXMVXLH-UHFFFAOYSA-N
XLogP3.59
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 135089206) is 1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for 1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CC(C)n1cncc1CN1CCC2(CC1)OCCc1sccc12.
What is the InChIKey of 1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is INGGYVWEXMVXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-14(2)21-13-19-11-15(21)12-20-7-5-18(6-8-20)16-4-10-23-17(16)3-9-22-18/h4,10-11,13-14H,3,5-9,12H2,1-2H3.
What are the key properties of 1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 331.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-propan-2-ylimidazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 135089206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).