1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

C21H28N2O2S — CID 3415803

IUPAC1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CCN(CC3=COCCC3)C2)CC1
InChIInChI=1S/C21H28N2O2S/c24-20(4-3-18-5-13-26-16-18)23-10-7-21(8-11-23)6-9-22(17-21)14-19-2-1-12-25-15-19/h3-5,13,15-16H,1-2,6-12,14,17H2
InChIKeyDPUGRPPHHLBTPG-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.77
Rot. Bonds4

About 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 3415803) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID3415803
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CCN(CC3=COCCC3)C2)CC1
InChIInChI=1S/C21H28N2O2S/c24-20(4-3-18-5-13-26-16-18)23-10-7-21(8-11-23)6-9-22(17-21)14-19-2-1-12-25-15-19/h3-5,13,15-16H,1-2,6-12,14,17H2
InChIKeyDPUGRPPHHLBTPG-UHFFFAOYSA-N
XLogP3.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 3415803) is 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is O=C(C=Cc1ccsc1)N1CCC2(CCN(CC3=COCCC3)C2)CC1.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is DPUGRPPHHLBTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c24-20(4-3-18-5-13-26-16-18)23-10-7-21(8-11-23)6-9-22(17-21)14-19-2-1-12-25-15-19/h3-5,13,15-16H,1-2,6-12,14,17H2.
What are the key properties of 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 372.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-pyran-5-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3415803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).