(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C19H21N3O5S2 — CID 18283107

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2nc(-c3cccs3)no2)C(C)C)cc1
InChIInChI=1S/C19H21N3O5S2/c1-12(2)17(22-29(24,25)14-8-6-13(3)7-9-14)19(23)26-11-16-20-18(21-27-16)15-5-4-10-28-15/h4-10,12,17,22H,11H2,1-3H3/t17-/m0/s1
InChIKeyMRYZYCLQBUVAQE-KRWDZBQOSA-N
MW435.53 g/mol
LogP3.15
Rot. Bonds8

About (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 18283107) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID18283107
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2nc(-c3cccs3)no2)C(C)C)cc1
InChIInChI=1S/C19H21N3O5S2/c1-12(2)17(22-29(24,25)14-8-6-13(3)7-9-14)19(23)26-11-16-20-18(21-27-16)15-5-4-10-28-15/h4-10,12,17,22H,11H2,1-3H3/t17-/m0/s1
InChIKeyMRYZYCLQBUVAQE-KRWDZBQOSA-N
XLogP3.15
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591885
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55934693
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophene-2-carbonylamino)propanoate
CID 55484421
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55355936
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 16591894
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55939076
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523959
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 46805218
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2R)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 51929996
(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523961

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 18283107) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2nc(-c3cccs3)no2)C(C)C)cc1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is MRYZYCLQBUVAQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-12(2)17(22-29(24,25)14-8-6-13(3)7-9-14)19(23)26-11-16-20-18(21-27-16)15-5-4-10-28-15/h4-10,12,17,22H,11H2,1-3H3/t17-/m0/s1.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 435.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 18283107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).