(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide

C16H16N4O3 — CID 108829265

IUPAC(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)NCCc2ccc(O)cc2)no1
InChIInChI=1S/C16H16N4O3/c1-11-8-15(20-23-11)19-10-13(9-17)16(22)18-7-6-12-2-4-14(21)5-3-12/h2-5,8,10,21H,6-7H2,1H3,(H,18,22)(H,19,20)/b13-10-
InChIKeyPJHWZNKPJQQSLM-RAXLEYEMSA-N
MW312.33 g/mol
LogP1.87
Rot. Bonds6

About (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide

(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide (PubChem CID 108829265) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
PubChem CID108829265
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)NCCc2ccc(O)cc2)no1
InChIInChI=1S/C16H16N4O3/c1-11-8-15(20-23-11)19-10-13(9-17)16(22)18-7-6-12-2-4-14(21)5-3-12/h2-5,8,10,21H,6-7H2,1H3,(H,18,22)(H,19,20)/b13-10-
InChIKeyPJHWZNKPJQQSLM-RAXLEYEMSA-N
XLogP1.87
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
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'}

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Related Compounds

(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829346
N-[2-(4-hydroxyphenyl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 108503092
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methylanilino)prop-2-enamide
CID 108829092
(Z)-N-(4-butylphenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108828157
(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829246
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829250
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829302
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108829454
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide
CID 108829283
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835109

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide (CID 108829265) is (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide is Cc1cc(N/C=C(/C#N)C(=O)NCCc2ccc(O)cc2)no1.
What is the InChIKey of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide?
The InChIKey is PJHWZNKPJQQSLM-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11-8-15(20-23-11)19-10-13(9-17)16(22)18-7-6-12-2-4-14(21)5-3-12/h2-5,8,10,21H,6-7H2,1H3,(H,18,22)(H,19,20)/b13-10-.
What are the key properties of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide?
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide has a molecular weight of 312.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide is sourced from PubChem (CID 108829265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).