(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C16H25N5O4S — CID 108815677

IUPAC(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)NCCCN2CCCC2=O)CC1
InChIInChI=1S/C16H25N5O4S/c1-26(24,25)21-10-8-19(9-11-21)13-14(12-17)16(23)18-5-3-7-20-6-2-4-15(20)22/h13H,2-11H2,1H3,(H,18,23)/b14-13-
InChIKeyPJDZZIUPYRGQCC-YPKPFQOOSA-N
MW383.47 g/mol
LogP-0.90
Rot. Bonds7

About (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815677) has the molecular formula C16H25N5O4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID108815677
Molecular FormulaC16H25N5O4S
Molecular Weight383.47 g/mol
Exact Mass383.16
IUPAC Name(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)NCCCN2CCCC2=O)CC1
InChIInChI=1S/C16H25N5O4S/c1-26(24,25)21-10-8-19(9-11-21)13-14(12-17)16(23)18-5-3-7-20-6-2-4-15(20)22/h13H,2-11H2,1H3,(H,18,23)/b14-13-
InChIKeyPJDZZIUPYRGQCC-YPKPFQOOSA-N
XLogP-0.90
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 5-0.90
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)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815679
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815566
(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)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863245
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108837249
(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815594
(Z)-2-cyano-3-(3-formamidopropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815541
(Z)-2-cyano-3-(3-methoxypropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815372
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330
(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)-2-cyano-3-[4-(diethylamino)anilino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815564

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815677) is (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is CS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)NCCCN2CCCC2=O)CC1.
What is the InChIKey of (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is PJDZZIUPYRGQCC-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H25N5O4S/c1-26(24,25)21-10-8-19(9-11-21)13-14(12-17)16(23)18-5-3-7-20-6-2-4-15(20)22/h13H,2-11H2,1H3,(H,18,23)/b14-13-.
What are the key properties of (Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 383.47 g/mol, XLogP of -0.90, 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-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).