[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone

C21H25N3O3S — CID 169410674

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone
SMILESO=C(c1cc2c(s1)C1(CCN(c3ncco3)CC1)OCC2)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H25N3O3S/c25-19(24-13-14-1-2-16(24)11-14)17-12-15-3-9-27-21(18(15)28-17)4-7-23(8-5-21)20-22-6-10-26-20/h6,10,12,14,16H,1-5,7-9,11,13H2/t14-,16-/m0/s1
InChIKeyOBRCNRJQCNFTLS-HOCLYGCPSA-N
MW399.52 g/mol
LogP3.43
Rot. Bonds2

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone (PubChem CID 169410674) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone
PubChem CID169410674
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone
SMILESO=C(c1cc2c(s1)C1(CCN(c3ncco3)CC1)OCC2)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H25N3O3S/c25-19(24-13-14-1-2-16(24)11-14)17-12-15-3-9-27-21(18(15)28-17)4-7-23(8-5-21)20-22-6-10-26-20/h6,10,12,14,16H,1-5,7-9,11,13H2/t14-,16-/m0/s1
InChIKeyOBRCNRJQCNFTLS-HOCLYGCPSA-N
XLogP3.43
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone with MolForge

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Related Compounds

morpholin-4-yl-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone
CID 169418134
1'-(1,3-oxazol-2-yl)-N-(1H-pyrazol-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 169417775
spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 162637655
1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164692421
1'-(2-aminopyridine-4-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 166615546
1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164692583
N-cyclopropyl-1'-(4,5-dimethyl-1,3-thiazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 169416129
1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 163318439
2-[2-(3-hydroxypiperidine-1-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]acetamide
CID 170509344
2-[2-(4-methylpiperazine-1-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]acetamide
CID 170510981
oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170506293
N-(cyclopropylmethyl)-1'-(6-methylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 169418054

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone (CID 169410674) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone is O=C(c1cc2c(s1)C1(CCN(c3ncco3)CC1)OCC2)N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone?
The InChIKey is OBRCNRJQCNFTLS-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-19(24-13-14-1-2-16(24)11-14)17-12-15-3-9-27-21(18(15)28-17)4-7-23(8-5-21)20-22-6-10-26-20/h6,10,12,14,16H,1-5,7-9,11,13H2/t14-,16-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone has a molecular weight of 399.52 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1'-(1,3-oxazol-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]methanone is sourced from PubChem (CID 169410674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).