9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H29N3O2S — CID 72874009

IUPAC9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCSCCC(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1
InChIInChI=1S/C20H29N3O2S/c1-2-26-14-7-19(25)22-12-9-20(10-13-22)8-6-18(24)23(16-20)15-17-5-3-4-11-21-17/h3-5,11H,2,6-10,12-16H2,1H3
InChIKeyTXZYMOZZYTWZQJ-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.96
Rot. Bonds6

About 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72874009) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72874009
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCSCCC(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1
InChIInChI=1S/C20H29N3O2S/c1-2-26-14-7-19(25)22-12-9-20(10-13-22)8-6-18(24)23(16-20)15-17-5-3-4-11-21-17/h3-5,11H,2,6-10,12-16H2,1H3
InChIKeyTXZYMOZZYTWZQJ-UHFFFAOYSA-N
XLogP2.96
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(2-methylimidazol-1-yl)propanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72842590
(6R)-8-(3-ethoxypropanoyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896513
4-oxo-4-[(6R)-3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-8-yl]butanamide
CID 95874562
9-(4-methylpyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72883442
(6R)-8-(2-hydroxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896840
9-[(2R)-oxane-2-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97124416
9-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97120006
(6S)-8-(2-propan-2-yloxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95869134
9-[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97147520
9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70762499
N-butyl-3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxamide
CID 70757374
butyl 3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 70776392

Frequently Asked Questions

What is the IUPAC name of 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72874009) is 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is CCSCCC(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1.
What is the InChIKey of 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is TXZYMOZZYTWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-2-26-14-7-19(25)22-12-9-20(10-13-22)8-6-18(24)23(16-20)15-17-5-3-4-11-21-17/h3-5,11H,2,6-10,12-16H2,1H3.
What are the key properties of 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 375.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-ethylsulfanylpropanoyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72874009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).