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

C19H21N3O6S2 — CID 55934693

IUPAC(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2noc(-c3cccs3)n2)C(C)C)cc1
InChIInChI=1S/C19H21N3O6S2/c1-12(2)17(22-30(24,25)14-8-6-13(26-3)7-9-14)19(23)27-11-16-20-18(28-21-16)15-5-4-10-29-15/h4-10,12,17,22H,11H2,1-3H3/t17-/m0/s1
InChIKeyLWHHIWVVCDIEEJ-KRWDZBQOSA-N
MW451.53 g/mol
LogP2.85
Rot. Bonds9

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

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55934693) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55934693
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2noc(-c3cccs3)n2)C(C)C)cc1
InChIInChI=1S/C19H21N3O6S2/c1-12(2)17(22-30(24,25)14-8-6-13(26-3)7-9-14)19(23)27-11-16-20-18(28-21-16)15-5-4-10-29-15/h4-10,12,17,22H,11H2,1-3H3/t17-/m0/s1
InChIKeyLWHHIWVVCDIEEJ-KRWDZBQOSA-N
XLogP2.85
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 18283107
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55939076
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2R)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 51929996
(2R)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]propanoic acid
CID 104875390
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
4-methoxy-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 110322358
3-[propan-2-yl-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoic acid
CID 60833768
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643790
4-methoxy-N-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridine-2-carboxamide
CID 131911637
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928067
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 55934693) is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2noc(-c3cccs3)n2)C(C)C)cc1.
What is the InChIKey of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is LWHHIWVVCDIEEJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-12(2)17(22-30(24,25)14-8-6-13(26-3)7-9-14)19(23)27-11-16-20-18(28-21-16)15-5-4-10-29-15/h4-10,12,17,22H,11H2,1-3H3/t17-/m0/s1.
What are the key properties of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 451.53 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55934693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).