2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide

C19H22N2O5S2 — CID 89296408

IUPAC2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide
SMILESCC(=O)C1(C(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3)cc2)SS1
InChIInChI=1S/C19H22N2O5S2/c1-13(22)19(27-28-19)16(23)11-26-12-17(24)20-15-6-3-14(4-7-15)5-8-18(25)21-9-2-10-21/h3-4,6-7H,2,5,8-12H2,1H3,(H,20,24)
InChIKeyVTQLXCDAPGNWSK-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.06
Rot. Bonds10

About 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide

2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide (PubChem CID 89296408) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide
PubChem CID89296408
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide
SMILESCC(=O)C1(C(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3)cc2)SS1
InChIInChI=1S/C19H22N2O5S2/c1-13(22)19(27-28-19)16(23)11-26-12-17(24)20-15-6-3-14(4-7-15)5-8-18(25)21-9-2-10-21/h3-4,6-7H,2,5,8-12H2,1H3,(H,20,24)
InChIKeyVTQLXCDAPGNWSK-UHFFFAOYSA-N
XLogP2.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
3-(4-fluorophenyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 110633755
2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609116
(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide;hydrochloride
CID 119303606
trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 138028390
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122099603
(2S)-2-amino-4-methyl-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide;hydrochloride
CID 119749397
CID 161252204
CID 161252204
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60576943
N-[4-(4-methylphenyl)butyl]-2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetamide
CID 123319122
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119749383

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide?
The IUPAC name of 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide (CID 89296408) is 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide?
The canonical SMILES for 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide is CC(=O)C1(C(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3)cc2)SS1.
What is the InChIKey of 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide?
The InChIKey is VTQLXCDAPGNWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-13(22)19(27-28-19)16(23)11-26-12-17(24)20-15-6-3-14(4-7-15)5-8-18(25)21-9-2-10-21/h3-4,6-7H,2,5,8-12H2,1H3,(H,20,24).
What are the key properties of 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide?
2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide is sourced from PubChem (CID 89296408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).