tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate

C26H30N4O3S — CID 108857335

IUPACtert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C26H30N4O3S/c1-26(2,3)33-25(32)30-15-13-20(14-16-30)28-18-19(17-27)24(31)29-22-11-7-8-12-23(22)34-21-9-5-4-6-10-21/h4-12,18,20,28H,13-16H2,1-3H3,(H,29,31)/b19-18-
InChIKeyNOGJLCXRQARMEC-HNENSFHCSA-N
MW478.62 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 108857335) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID108857335
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Nametert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C26H30N4O3S/c1-26(2,3)33-25(32)30-15-13-20(14-16-30)28-18-19(17-27)24(31)29-22-11-7-8-12-23(22)34-21-9-5-4-6-10-21/h4-12,18,20,28H,13-16H2,1-3H3,(H,29,31)/b19-18-
InChIKeyNOGJLCXRQARMEC-HNENSFHCSA-N
XLogP5.17
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
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 tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108852859
1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate
CID 46826973
ethyl 4-[[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108821167
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857324
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823245
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325
tert-butyl N-(2-phenylsulfanylphenyl)carbamate
CID 12668805
(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857142
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate (CID 108857335) is tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is NOGJLCXRQARMEC-HNENSFHCSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-26(2,3)33-25(32)30-15-13-20(14-16-30)28-18-19(17-27)24(31)29-22-11-7-8-12-23(22)34-21-9-5-4-6-10-21/h4-12,18,20,28H,13-16H2,1-3H3,(H,29,31)/b19-18-.
What are the key properties of tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(Z)-2-cyano-3-oxo-3-(2-phenylsulfanylanilino)prop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108857335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).