(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide

C19H20N4O4S — CID 108843166

IUPAC(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc3c(O)cccc23)CC1
InChIInChI=1S/C19H20N4O4S/c1-28(26,27)23-10-8-22(9-11-23)13-14(12-20)19(25)21-17-6-2-5-16-15(17)4-3-7-18(16)24/h2-7,13,24H,8-11H2,1H3,(H,21,25)/b14-13-
InChIKeyNSFDMBAYAJJBKD-YPKPFQOOSA-N
MW400.46 g/mol
LogP1.47
Rot. Bonds4

About (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide

(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (PubChem CID 108843166) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
PubChem CID108843166
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
SMILESCS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc3c(O)cccc23)CC1
InChIInChI=1S/C19H20N4O4S/c1-28(26,27)23-10-8-22(9-11-23)13-14(12-20)19(25)21-17-6-2-5-16-15(17)4-3-7-18(16)24/h2-7,13,24H,8-11H2,1H3,(H,21,25)/b14-13-
InChIKeyNSFDMBAYAJJBKD-YPKPFQOOSA-N
XLogP1.47
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.47
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'}

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Related Compounds

(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843039
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-piperazin-1-ylprop-2-enamide
CID 108842816
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108827595
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843074
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843125
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108852104
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108856953
3-[[(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108816410
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853223
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855253
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855389
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide (CID 108843166) is (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is CS(=O)(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cccc3c(O)cccc23)CC1.
What is the InChIKey of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
The InChIKey is NSFDMBAYAJJBKD-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-28(26,27)23-10-8-22(9-11-23)13-14(12-20)19(25)21-17-6-2-5-16-15(17)4-3-7-18(16)24/h2-7,13,24H,8-11H2,1H3,(H,21,25)/b14-13-.
What are the key properties of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide has a molecular weight of 400.46 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108843166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).