(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C16H24N4O4S — CID 108815522

IUPAC(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)NCCCN1CCCC1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N4O4S/c1-19(14-5-9-25(23,24)12-14)11-13(10-17)16(22)18-6-3-8-20-7-2-4-15(20)21/h11,14H,2-9,12H2,1H3,(H,18,22)/b13-11-
InChIKeyGWIXRSNXXIKBBK-QBFSEMIESA-N
MW368.46 g/mol
LogP-0.36
Rot. Bonds7

About (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815522) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID108815522
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)NCCCN1CCCC1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N4O4S/c1-19(14-5-9-25(23,24)12-14)11-13(10-17)16(22)18-6-3-8-20-7-2-4-15(20)21/h11,14H,2-9,12H2,1H3,(H,18,22)/b13-11-
InChIKeyGWIXRSNXXIKBBK-QBFSEMIESA-N
XLogP-0.36
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815481
(Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
CID 108854042
(Z)-2-cyano-3-(3-formamidopropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815541
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815677
(Z)-2-cyano-3-(3-methoxypropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815372
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815564
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689904
(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815450
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815478
(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815549
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330
(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815594

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815522) is (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is CN(/C=C(/C#N)C(=O)NCCCN1CCCC1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is GWIXRSNXXIKBBK-QBFSEMIESA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-19(14-5-9-25(23,24)12-14)11-13(10-17)16(22)18-6-3-8-20-7-2-4-15(20)21/h11,14H,2-9,12H2,1H3,(H,18,22)/b13-11-.
What are the key properties of (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 368.46 g/mol, XLogP of -0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).