methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate

C19H17ClN4O4S — CID 95057749

IUPACmethyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCC[C@H]1c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C19H17ClN4O4S/c1-27-18(25)15-13(7-9-29-15)21-19(26)24-8-3-6-14(24)17-22-16(23-28-17)11-4-2-5-12(20)10-11/h2,4-5,7,9-10,14H,3,6,8H2,1H3,(H,21,26)/t14-/m0/s1
InChIKeyHEPAMYMHBUKPKM-AWEZNQCLSA-N
MW432.89 g/mol
LogP4.61
Rot. Bonds4

About methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 95057749) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID95057749
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Namemethyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCC[C@H]1c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C19H17ClN4O4S/c1-27-18(25)15-13(7-9-29-15)21-19(26)24-8-3-6-14(24)17-22-16(23-28-17)11-4-2-5-12(20)10-11/h2,4-5,7,9-10,14H,3,6,8H2,1H3,(H,21,26)/t14-/m0/s1
InChIKeyHEPAMYMHBUKPKM-AWEZNQCLSA-N
XLogP4.61
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 7262323
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)pyrrolidine-1-carboxamide
CID 3947756
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 42760881
(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 7231950
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 3294802
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 42765394
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 5009552
N-(3-chlorophenyl)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 5130842
(2S)-N-(2,4-dichlorophenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 93100941
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 4006841
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 95116605
N-(3-chloro-4-fluorophenyl)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4637876

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate (CID 95057749) is methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCC[C@H]1c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is HEPAMYMHBUKPKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c1-27-18(25)15-13(7-9-29-15)21-19(26)24-8-3-6-14(24)17-22-16(23-28-17)11-4-2-5-12(20)10-11/h2,4-5,7,9-10,14H,3,6,8H2,1H3,(H,21,26)/t14-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 432.89 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 95057749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).