(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide

C21H27N3O5 — CID 118401180

IUPAC(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H27N3O5/c22-11-15(21(28)23-17-13-29-18(12-25)20(27)19(17)26)10-14-4-6-16(7-5-14)24-8-2-1-3-9-24/h4-7,10,17-20,25-27H,1-3,8-9,12-13H2,(H,23,28)/b15-10+/t17-,18+,19+,20+/m0/s1
InChIKeyRZLFMCJTTXOYEH-UUVKMAFLSA-N
MW401.46 g/mol
LogP0.18
Rot. Bonds5

About (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide

(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 118401180) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID118401180
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H27N3O5/c22-11-15(21(28)23-17-13-29-18(12-25)20(27)19(17)26)10-14-4-6-16(7-5-14)24-8-2-1-3-9-24/h4-7,10,17-20,25-27H,1-3,8-9,12-13H2,(H,23,28)/b15-10+/t17-,18+,19+,20+/m0/s1
InChIKeyRZLFMCJTTXOYEH-UUVKMAFLSA-N
XLogP0.18
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.18
H-Bond Donors ≤ 54
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'}

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Related Compounds

(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 146520215
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 57392432
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 25017804
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite
CID 144928098
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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide (CID 118401180) is (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide is N#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is RZLFMCJTTXOYEH-UUVKMAFLSA-N. The full InChI is InChI=1S/C21H27N3O5/c22-11-15(21(28)23-17-13-29-18(12-25)20(27)19(17)26)10-14-4-6-16(7-5-14)24-8-2-1-3-9-24/h4-7,10,17-20,25-27H,1-3,8-9,12-13H2,(H,23,28)/b15-10+/t17-,18+,19+,20+/m0/s1.
What are the key properties of (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 401.46 g/mol, XLogP of 0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 118401180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).