(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile

C25H28N4O3S — CID 108832637

IUPAC(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28N4O3S/c26-17-22(18-27-23-11-16-33(31,32)19-23)25(30)29-14-12-28(13-15-29)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18,23-24,27H,11-16,19H2/b22-18-
InChIKeyFBMNYMIXGVONTJ-PYCFMQQDSA-N
MW464.59 g/mol
LogP2.10
Rot. Bonds6

About (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile (PubChem CID 108832637) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
PubChem CID108832637
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28N4O3S/c26-17-22(18-27-23-11-16-33(31,32)19-23)25(30)29-14-12-28(13-15-29)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18,23-24,27H,11-16,19H2/b22-18-
InChIKeyFBMNYMIXGVONTJ-PYCFMQQDSA-N
XLogP2.10
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.10
H-Bond Donors ≤ 51
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-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832740
ethyl 4-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108832704
2-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108832513
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 108832460
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile
CID 108832792
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
CID 108832535
(Z)-3-(1-adamantylamino)-2-(4-benzhydrylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108832696
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831735
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108832508
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(5-hydroxypentylamino)prop-2-enenitrile
CID 108832626
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832496

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile (CID 108832637) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile is N#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile?
The InChIKey is FBMNYMIXGVONTJ-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H28N4O3S/c26-17-22(18-27-23-11-16-33(31,32)19-23)25(30)29-14-12-28(13-15-29)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18,23-24,27H,11-16,19H2/b22-18-.
What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile?
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile has a molecular weight of 464.59 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 108832637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).