(E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C21H28N4O4 — CID 146519762

IUPAC(E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(/C=C(\C#N)C(=O)NC[C@H]3OCC[C@@H](O)[C@@H]3O)cc2)CC1
InChIInChI=1S/C21H28N4O4/c1-24-7-9-25(10-8-24)17-4-2-15(3-5-17)12-16(13-22)21(28)23-14-19-20(27)18(26)6-11-29-19/h2-5,12,18-20,26-27H,6-11,14H2,1H3,(H,23,28)/b16-12+/t18-,19-,20+/m1/s1
InChIKeyJCKFSEFVZPOUPL-VMILJWFASA-N
MW400.48 g/mol
LogP-0.03
Rot. Bonds5

About (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 146519762) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID146519762
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(/C=C(\C#N)C(=O)NC[C@H]3OCC[C@@H](O)[C@@H]3O)cc2)CC1
InChIInChI=1S/C21H28N4O4/c1-24-7-9-25(10-8-24)17-4-2-15(3-5-17)12-16(13-22)21(28)23-14-19-20(27)18(26)6-11-29-19/h2-5,12,18-20,26-27H,6-11,14H2,1H3,(H,23,28)/b16-12+/t18-,19-,20+/m1/s1
InChIKeyJCKFSEFVZPOUPL-VMILJWFASA-N
XLogP-0.03
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 57392432
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118401032
(E)-2-cyano-N-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166404392
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide
CID 123418061
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(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
(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide
CID 166868697

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 146519762) is (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is CN1CCN(c2ccc(/C=C(\C#N)C(=O)NC[C@H]3OCC[C@@H](O)[C@@H]3O)cc2)CC1.
What is the InChIKey of (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is JCKFSEFVZPOUPL-VMILJWFASA-N. The full InChI is InChI=1S/C21H28N4O4/c1-24-7-9-25(10-8-24)17-4-2-15(3-5-17)12-16(13-22)21(28)23-14-19-20(27)18(26)6-11-29-19/h2-5,12,18-20,26-27H,6-11,14H2,1H3,(H,23,28)/b16-12+/t18-,19-,20+/m1/s1.
What are the key properties of (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 400.48 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146519762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).