(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile

C14H23N5O3S — CID 108862126

IUPAC(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C14H23N5O3S/c1-16-3-7-18(8-4-16)14(20)13(11-15)12-17-5-9-19(10-6-17)23(2,21)22/h12H,3-10H2,1-2H3/b13-12-
InChIKeyHWQSBTIBYVLRPY-SEYXRHQNSA-N
MW341.44 g/mol
LogP-1.25
Rot. Bonds3

About (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile

(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile (PubChem CID 108862126) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile
PubChem CID108862126
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC Name(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C14H23N5O3S/c1-16-3-7-18(8-4-16)14(20)13(11-15)12-17-5-9-19(10-6-17)23(2,21)22/h12H,3-10H2,1-2H3/b13-12-
InChIKeyHWQSBTIBYVLRPY-SEYXRHQNSA-N
XLogP-1.25
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile 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)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 108861889
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862128
1-[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108862046
methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108841342
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-morpholin-4-ylprop-2-enenitrile
CID 108841053
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863245
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108827595
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108852104
(Z)-3-(4-formylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831943
(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979455
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-piperidin-1-ylprop-2-enenitrile
CID 108863866

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile (CID 108862126) is (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile is CN1CCN(C(=O)/C(C#N)=C\N2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile?
The InChIKey is HWQSBTIBYVLRPY-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-16-3-7-18(8-4-16)14(20)13(11-15)12-17-5-9-19(10-6-17)23(2,21)22/h12H,3-10H2,1-2H3/b13-12-.
What are the key properties of (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile?
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile has a molecular weight of 341.44 g/mol, XLogP of -1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 108862126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).