(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol

C26H36N4O5S — CID 144928102

IUPAC(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol
SMILESC/C(=C(/C#N)SNC1CC(O)COC1O)c1ccc2cc(NCCN3CCOCC3)ccc2c1.CO
InChIInChI=1S/C25H32N4O4S.CH4O/c1-17(24(15-26)34-28-23-14-22(30)16-33-25(23)31)18-2-3-20-13-21(5-4-19(20)12-18)27-6-7-29-8-10-32-11-9-29;1-2/h2-5,12-13,22-23,25,27-28,30-31H,6-11,14,16H2,1H3;2H,1H3/b24-17+;
InChIKeyKNDWQPLJNCXBMW-HRKWZSCTSA-N
MW516.66 g/mol
LogP2.15
Rot. Bonds8

About (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol

(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol (PubChem CID 144928102) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol.

Molecular Properties

Compound Name(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol
PubChem CID144928102
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol
SMILESC/C(=C(/C#N)SNC1CC(O)COC1O)c1ccc2cc(NCCN3CCOCC3)ccc2c1.CO
InChIInChI=1S/C25H32N4O4S.CH4O/c1-17(24(15-26)34-28-23-14-22(30)16-33-25(23)31)18-2-3-20-13-21(5-4-19(20)12-18)27-6-7-29-8-10-32-11-9-29;1-2/h2-5,12-13,22-23,25,27-28,30-31H,6-11,14,16H2,1H3;2H,1H3/b24-17+;
InChIKeyKNDWQPLJNCXBMW-HRKWZSCTSA-N
XLogP2.15
TPSA130.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-piperidin-1-ylnaphthalen-2-yl)but-2-enenitrile
CID 145041347
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile
CID 144927875
(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 130375213
(E)-2-(2,3-dihydroxypropylamino)sulfanyl-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]but-2-enenitrile
CID 145041328
2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]benzonitrile
CID 118401087
(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile
CID 144928063
(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
CID 122683916
(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
CID 122683993
(E)-2-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-3-[4-(2-morpholin-4-ylethylamino)phenyl]but-2-enamide
CID 122682702
1-methyl-N-(2-morpholin-4-ylethyl)quinolin-1-ium-7-amine
CID 46189572
(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide
CID 122682489
1-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]prop-1-ene-1-sulfonamide
CID 123807138

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol?
The IUPAC name of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol (CID 144928102) is (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol.
What is the SMILES notation for (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol?
The canonical SMILES for (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol is C/C(=C(/C#N)SNC1CC(O)COC1O)c1ccc2cc(NCCN3CCOCC3)ccc2c1.CO.
What is the InChIKey of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol?
The InChIKey is KNDWQPLJNCXBMW-HRKWZSCTSA-N. The full InChI is InChI=1S/C25H32N4O4S.CH4O/c1-17(24(15-26)34-28-23-14-22(30)16-33-25(23)31)18-2-3-20-13-21(5-4-19(20)12-18)27-6-7-29-8-10-32-11-9-29;1-2/h2-5,12-13,22-23,25,27-28,30-31H,6-11,14,16H2,1H3;2H,1H3/b24-17+;.
What are the key properties of (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol?
(E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol has a molecular weight of 516.66 g/mol, XLogP of 2.15, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanyl-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]but-2-enenitrile;methanol is sourced from PubChem (CID 144928102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).