2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

C19H30N4O2S — CID 72913155

IUPAC2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCSCC(=O)N1CCCC2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C19H30N4O2S/c1-2-10-26-12-18(25)22-8-3-6-19(13-22)7-4-17(24)23(14-19)9-5-16-11-20-15-21-16/h11,15H,2-10,12-14H2,1H3,(H,20,21)
InChIKeyXRYXPKWXYDQYCW-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.33
Rot. Bonds7

About 2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72913155) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72913155
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCSCC(=O)N1CCCC2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C19H30N4O2S/c1-2-10-26-12-18(25)22-8-3-6-19(13-22)7-4-17(24)23(14-19)9-5-16-11-20-15-21-16/h11,15H,2-10,12-14H2,1H3,(H,20,21)
InChIKeyXRYXPKWXYDQYCW-UHFFFAOYSA-N
XLogP2.33
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72913155) is 2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one is CCCSCC(=O)N1CCCC2(CCC(=O)N(CCc3cnc[nH]3)C2)C1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is XRYXPKWXYDQYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-2-10-26-12-18(25)22-8-3-6-19(13-22)7-4-17(24)23(14-19)9-5-16-11-20-15-21-16/h11,15H,2-10,12-14H2,1H3,(H,20,21).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 378.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethyl]-8-(2-propylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72913155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).