2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

C19H32N4O2S — CID 74240353

IUPAC2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCCSCC(=O)N1CCC2(CCN(Cc3cncn3C)CC2)C(CO)C1
InChIInChI=1S/C19H32N4O2S/c1-3-26-14-18(25)23-9-6-19(16(11-23)13-24)4-7-22(8-5-19)12-17-10-20-15-21(17)2/h10,15-16,24H,3-9,11-14H2,1-2H3
InChIKeyIRRFEQRIIGFXMB-UHFFFAOYSA-N
MW380.56 g/mol
LogP1.60
Rot. Bonds6

About 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 74240353) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID74240353
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCCSCC(=O)N1CCC2(CCN(Cc3cncn3C)CC2)C(CO)C1
InChIInChI=1S/C19H32N4O2S/c1-3-26-14-18(25)23-9-6-19(16(11-23)13-24)4-7-22(8-5-19)12-17-10-20-15-21(17)2/h10,15-16,24H,3-9,11-14H2,1-2H3
InChIKeyIRRFEQRIIGFXMB-UHFFFAOYSA-N
XLogP1.60
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 74240353) is 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is CCSCC(=O)N1CCC2(CCN(Cc3cncn3C)CC2)C(CO)C1.
What is the InChIKey of 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is IRRFEQRIIGFXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-3-26-14-18(25)23-9-6-19(16(11-23)13-24)4-7-22(8-5-19)12-17-10-20-15-21(17)2/h10,15-16,24H,3-9,11-14H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 380.56 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 74240353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).