(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C18H16ClN3O6S2 — CID 55536448

IUPAC(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1noc(-c2ccsc2)n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H16ClN3O6S2/c19-15-2-1-13(30(24,25)22-4-6-26-7-5-22)9-14(15)18(23)27-10-16-20-17(28-21-16)12-3-8-29-11-12/h1-3,8-9,11H,4-7,10H2
InChIKeyKHOTVSCBSJEMKI-UHFFFAOYSA-N
MW469.93 g/mol
LogP2.83
Rot. Bonds6

About (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 55536448) has the molecular formula C18H16ClN3O6S2 and a molecular weight of 469.93 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID55536448
Molecular FormulaC18H16ClN3O6S2
Molecular Weight469.93 g/mol
Exact Mass469.02
IUPAC Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1noc(-c2ccsc2)n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H16ClN3O6S2/c19-15-2-1-13(30(24,25)22-4-6-26-7-5-22)9-14(15)18(23)27-10-16-20-17(28-21-16)12-3-8-29-11-12/h1-3,8-9,11H,4-7,10H2
InChIKeyKHOTVSCBSJEMKI-UHFFFAOYSA-N
XLogP2.83
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 4012581
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CID 55454232
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530468
2-phenylethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 1081914
[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3649598
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528770
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521150
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 24675497
2-(4-methoxyphenyl)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2662285

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 55536448) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is O=C(OCc1noc(-c2ccsc2)n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is KHOTVSCBSJEMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O6S2/c19-15-2-1-13(30(24,25)22-4-6-26-7-5-22)9-14(15)18(23)27-10-16-20-17(28-21-16)12-3-8-29-11-12/h1-3,8-9,11H,4-7,10H2.
What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 469.93 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 55536448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).