[[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol

C25H39N3O5S2 — CID 177226143

IUPAC[[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol
SMILESCCCCCCOc1nsnc1/C(=C/CCO)CN(C)C(OC(=O)SCC)c1ccccc1.CO
InChIInChI=1S/C24H35N3O4S2.CH4O/c1-4-6-7-11-17-30-22-21(25-33-26-22)20(15-12-16-28)18-27(3)23(31-24(29)32-5-2)19-13-9-8-10-14-19;1-2/h8-10,13-15,23,28H,4-7,11-12,16-18H2,1-3H3;2H,1H3/b20-15+;
InChIKeyMKLCXLNZKKQVIY-QMGGKDRNSA-N
MW525.74 g/mol
LogP5.39
Rot. Bonds15

About [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol

[[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol (PubChem CID 177226143) has the molecular formula C25H39N3O5S2 and a molecular weight of 525.74 g/mol. Its IUPAC name is [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol.

Molecular Properties

Compound Name[[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol
PubChem CID177226143
Molecular FormulaC25H39N3O5S2
Molecular Weight525.74 g/mol
Exact Mass525.23
IUPAC Name[[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol
SMILESCCCCCCOc1nsnc1/C(=C/CCO)CN(C)C(OC(=O)SCC)c1ccccc1.CO
InChIInChI=1S/C24H35N3O4S2.CH4O/c1-4-6-7-11-17-30-22-21(25-33-26-22)20(15-12-16-28)18-27(3)23(31-24(29)32-5-2)19-13-9-8-10-14-19;1-2/h8-10,13-15,23,28H,4-7,11-12,16-18H2,1-3H3;2H,1H3/b20-15+;
InChIKeyMKLCXLNZKKQVIY-QMGGKDRNSA-N
XLogP5.39
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethane;[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)hept-2-enyl]-methylamino]methyl acetate
CID 177224641
(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine
CID 177224992
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate
CID 177225999
dihexyl 2-phenylpropanedioate
CID 19931020
butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol
CID 177224660
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate
CID 177226178
[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-phenylethyl] hexadecanoate iodide
CID 172566984
2-tridecoxyphenol
CID 67178320
pentyl (2S)-2-phenylpropanoate
CID 70845237
heptyl 2-phenylhexanoate
CID 67351180
dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
(Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride
CID 68979385

Frequently Asked Questions

What is the IUPAC name of [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol?
The IUPAC name of [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol (CID 177226143) is [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol.
What is the SMILES notation for [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol?
The canonical SMILES for [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol is CCCCCCOc1nsnc1/C(=C/CCO)CN(C)C(OC(=O)SCC)c1ccccc1.CO.
What is the InChIKey of [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol?
The InChIKey is MKLCXLNZKKQVIY-QMGGKDRNSA-N. The full InChI is InChI=1S/C24H35N3O4S2.CH4O/c1-4-6-7-11-17-30-22-21(25-33-26-22)20(15-12-16-28)18-27(3)23(31-24(29)32-5-2)19-13-9-8-10-14-19;1-2/h8-10,13-15,23,28H,4-7,11-12,16-18H2,1-3H3;2H,1H3/b20-15+;.
What are the key properties of [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol?
[[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol has a molecular weight of 525.74 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-5-hydroxypent-2-enyl]-methylamino]-phenylmethyl] ethylsulfanylformate;methanol is sourced from PubChem (CID 177226143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).