(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide

C16H28N4O4S — CID 108837249

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H28N4O4S/c1-3-4-11-24-12-5-6-18-16(21)15(13-17)14-19-7-9-20(10-8-19)25(2,22)23/h14H,3-12H2,1-2H3,(H,18,21)/b15-14-
InChIKeyWYNPBERKMAYNIX-PFONDFGASA-N
MW372.49 g/mol
LogP0.29
Rot. Bonds10

About (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide

(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (PubChem CID 108837249) has the molecular formula C16H28N4O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
PubChem CID108837249
Molecular FormulaC16H28N4O4S
Molecular Weight372.49 g/mol
Exact Mass372.18
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H28N4O4S/c1-3-4-11-24-12-5-6-18-16(21)15(13-17)14-19-7-9-20(10-8-19)25(2,22)23/h14H,3-12H2,1-2H3,(H,18,21)/b15-14-
InChIKeyWYNPBERKMAYNIX-PFONDFGASA-N
XLogP0.29
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.29
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'}

Analyze (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(3-butoxypropyl)-2-cyano-3-piperazin-1-ylprop-2-enamide
CID 108836899
methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108837252
(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108837251
(Z)-N-(3-butoxypropyl)-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108836963
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815677
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863245
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108834207
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108833594
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 98429495
tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108833913
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (CID 108837249) is (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The InChIKey is WYNPBERKMAYNIX-PFONDFGASA-N. The full InChI is InChI=1S/C16H28N4O4S/c1-3-4-11-24-12-5-6-18-16(21)15(13-17)14-19-7-9-20(10-8-19)25(2,22)23/h14H,3-12H2,1-2H3,(H,18,21)/b15-14-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide has a molecular weight of 372.49 g/mol, XLogP of 0.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108837249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).