(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile

C24H29N3O3S — CID 145041347

IUPAC(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile
SMILESC/C(=C(/C#N)SNC1CC(O)COC1O)c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C24H29N3O3S/c1-16(23(14-25)31-26-22-13-21(28)15-30-24(22)29)17-5-6-19-12-20(8-7-18(19)11-17)27-9-3-2-4-10-27/h5-8,11-12,21-22,24,26,28-29H,2-4,9-10,13,15H2,1H3/b23-16+
InChIKeyKGQFOLZAQZLTPD-XQNSMLJCSA-N
MW439.58 g/mol
LogP3.79
Rot. Bonds5

About (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile

(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile (PubChem CID 145041347) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile
PubChem CID145041347
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile
SMILESC/C(=C(/C#N)SNC1CC(O)COC1O)c1ccc2cc(N3CCCCC3)ccc2c1
InChIInChI=1S/C24H29N3O3S/c1-16(23(14-25)31-26-22-13-21(28)15-30-24(22)29)17-5-6-19-12-20(8-7-18(19)11-17)27-9-3-2-4-10-27/h5-8,11-12,21-22,24,26,28-29H,2-4,9-10,13,15H2,1H3/b23-16+
InChIKeyKGQFOLZAQZLTPD-XQNSMLJCSA-N
XLogP3.79
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol
CID 144928102
(E)-2-[(4,6-dihydroxyoxan-2-yl)methylamino]sulfanyl-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]but-2-enenitrile
CID 144928236
(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile
CID 144928063
(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 118949850
2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide
CID 123240835
(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 153371587
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]but-2-enamide
CID 118400854
(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 130375143
1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
CID 123235429
(E)-1-cyano-2-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-1-ene-1-sulfonamide
CID 144927734
(E)-2-cyano-N'-[(4-methoxy-2-methylbutan-2-yl)oxymethyl]-N'-methyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enehydrazide
CID 166868811
3-(2-methyl-4-piperidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 5095678

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile?
The IUPAC name of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile (CID 145041347) is (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile.
What is the SMILES notation for (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile?
The canonical SMILES for (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile is C/C(=C(/C#N)SNC1CC(O)COC1O)c1ccc2cc(N3CCCCC3)ccc2c1.
What is the InChIKey of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile?
The InChIKey is KGQFOLZAQZLTPD-XQNSMLJCSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16(23(14-25)31-26-22-13-21(28)15-30-24(22)29)17-5-6-19-12-20(8-7-18(19)11-17)27-9-3-2-4-10-27/h5-8,11-12,21-22,24,26,28-29H,2-4,9-10,13,15H2,1H3/b23-16+.
What are the key properties of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile?
(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile has a molecular weight of 439.58 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile is sourced from PubChem (CID 145041347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).