(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide

C15H23N3O3S — CID 108830410

IUPAC(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C15H23N3O3S/c1-18(14-5-3-2-4-6-14)15(19)12(9-16)10-17-13-7-8-22(20,21)11-13/h10,13-14,17H,2-8,11H2,1H3/b12-10-
InChIKeyXIAHQWLAVSTWCB-BENRWUELSA-N
MW325.43 g/mol
LogP0.96
Rot. Bonds4

About (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide

(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide (PubChem CID 108830410) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
PubChem CID108830410
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C15H23N3O3S/c1-18(14-5-3-2-4-6-14)15(19)12(9-16)10-17-13-7-8-22(20,21)11-13/h10,13-14,17H,2-8,11H2,1H3/b12-10-
InChIKeyXIAHQWLAVSTWCB-BENRWUELSA-N
XLogP0.96
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)-N-methylprop-2-enamide
CID 108830473
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(propylamino)prop-2-enamide
CID 108830218
(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830413
1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47237189
(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830256
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-methylbutylamino)prop-2-enamide
CID 108830504
N-[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108830488
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108854558
(Z)-2-cyano-N-cyclohexyl-3-(2,2-dimethoxyethylamino)-N-methylprop-2-enamide
CID 108830445
(Z)-3-(4-aminoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830212
(Z)-2-cyano-N-cyclohexyl-3-(4-iodoanilino)-N-methylprop-2-enamide
CID 108830485
(Z)-2-cyano-N-cyclohexyl-3-(2,2-diethoxyethylamino)-N-methylprop-2-enamide
CID 108830565

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide (CID 108830410) is (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide is CN(C(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1)C1CCCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide?
The InChIKey is XIAHQWLAVSTWCB-BENRWUELSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-18(14-5-3-2-4-6-14)15(19)12(9-16)10-17-13-7-8-22(20,21)11-13/h10,13-14,17H,2-8,11H2,1H3/b12-10-.
What are the key properties of (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide?
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide has a molecular weight of 325.43 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide is sourced from PubChem (CID 108830410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).