2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide

C23H22N4OS — CID 123178883

IUPAC2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
SMILESCN1CCN(c2ccc3cc(-c4ccc(C=C(C#N)C(N)=O)s4)ccc3c2)CC1
InChIInChI=1S/C23H22N4OS/c1-26-8-10-27(11-9-26)20-5-4-16-12-18(3-2-17(16)13-20)22-7-6-21(29-22)14-19(15-24)23(25)28/h2-7,12-14H,8-11H2,1H3,(H2,25,28)
InChIKeyNPOSRWOVDJWZIF-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.71
Rot. Bonds4

About 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide

2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (PubChem CID 123178883) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
PubChem CID123178883
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
SMILESCN1CCN(c2ccc3cc(-c4ccc(C=C(C#N)C(N)=O)s4)ccc3c2)CC1
InChIInChI=1S/C23H22N4OS/c1-26-8-10-27(11-9-26)20-5-4-16-12-18(3-2-17(16)13-20)22-7-6-21(29-22)14-19(15-24)23(25)28/h2-7,12-14H,8-11H2,1H3,(H2,25,28)
InChIKeyNPOSRWOVDJWZIF-UHFFFAOYSA-N
XLogP3.71
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.71
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'}

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Related Compounds

2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123825146
(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 145041353
(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 161375331
4-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-1,2-dihydropyridine-3-carbonitrile
CID 144927855
(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 158027278
(Z)-2-[amino(cyclobutylidene)methyl]-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enenitrile
CID 153371534
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide;(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]prop-2-enamide;methane
CID 163720834
(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683612
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(E)-2-cyano-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]prop-2-enamide;(E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]prop-2-enamide;(E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-(2-propoxyethoxy)ethyl]prop-2-enamide;2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enoate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
CID 163888055
(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide
CID 122682727
(E)-2-cyano-3-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enamide
CID 166874338
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide (CID 123178883) is 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is CN1CCN(c2ccc3cc(-c4ccc(C=C(C#N)C(N)=O)s4)ccc3c2)CC1.
What is the InChIKey of 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
The InChIKey is NPOSRWOVDJWZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-26-8-10-27(11-9-26)20-5-4-16-12-18(3-2-17(16)13-20)22-7-6-21(29-22)14-19(15-24)23(25)28/h2-7,12-14H,8-11H2,1H3,(H2,25,28).
What are the key properties of 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide?
2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 123178883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).