2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

C16H25N3O2S — CID 72838727

IUPAC2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCOCCCN1CC2(CCN(Cc3nccs3)CC2)CC1=O
InChIInChI=1S/C16H25N3O2S/c1-21-9-2-6-19-13-16(11-15(19)20)3-7-18(8-4-16)12-14-17-5-10-22-14/h5,10H,2-4,6-9,11-13H2,1H3
InChIKeySKRVDFMXCAFHPO-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.99
Rot. Bonds6

About 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72838727) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72838727
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCOCCCN1CC2(CCN(Cc3nccs3)CC2)CC1=O
InChIInChI=1S/C16H25N3O2S/c1-21-9-2-6-19-13-16(11-15(19)20)3-7-18(8-4-16)12-14-17-5-10-22-14/h5,10H,2-4,6-9,11-13H2,1H3
InChIKeySKRVDFMXCAFHPO-UHFFFAOYSA-N
XLogP1.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one (CID 72838727) is 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one is COCCCN1CC2(CCN(Cc3nccs3)CC2)CC1=O.
What is the InChIKey of 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is SKRVDFMXCAFHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-21-9-2-6-19-13-16(11-15(19)20)3-7-18(8-4-16)12-14-17-5-10-22-14/h5,10H,2-4,6-9,11-13H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 323.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72838727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).