2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

C18H29N3O2S — CID 72837576

IUPAC2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCCc1nc(CN2CCC3(CCCN(CCCOC)C3=O)C2)cs1
InChIInChI=1S/C18H29N3O2S/c1-3-16-19-15(13-24-16)12-20-10-7-18(14-20)6-4-8-21(17(18)22)9-5-11-23-2/h13H,3-12,14H2,1-2H3
InChIKeyJNIBRAGMRBYKCV-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.56
Rot. Bonds7

About 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one

2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72837576) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72837576
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCCc1nc(CN2CCC3(CCCN(CCCOC)C3=O)C2)cs1
InChIInChI=1S/C18H29N3O2S/c1-3-16-19-15(13-24-16)12-20-10-7-18(14-20)6-4-8-21(17(18)22)9-5-11-23-2/h13H,3-12,14H2,1-2H3
InChIKeyJNIBRAGMRBYKCV-UHFFFAOYSA-N
XLogP2.56
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.56
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-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one (CID 72837576) is 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one is CCc1nc(CN2CCC3(CCCN(CCCOC)C3=O)C2)cs1.
What is the InChIKey of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is JNIBRAGMRBYKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-3-16-19-15(13-24-16)12-20-10-7-18(14-20)6-4-8-21(17(18)22)9-5-11-23-2/h13H,3-12,14H2,1-2H3.
What are the key properties of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one?
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 351.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-(3-methoxypropyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72837576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).