methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate

C23H25N5O5S — CID 50828428

IUPACmethyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C23H25N5O5S/c1-27(23(31)24-17-10-14-34-19(17)22(30)32-2)13-9-18-25-20(33-26-18)15-5-7-16(8-6-15)21(29)28-11-3-4-12-28/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,24,31)
InChIKeyATAXCGFOXKODPI-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.53
Rot. Bonds7

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

methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate (PubChem CID 50828428) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate
PubChem CID50828428
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Namemethyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C23H25N5O5S/c1-27(23(31)24-17-10-14-34-19(17)22(30)32-2)13-9-18-25-20(33-26-18)15-5-7-16(8-6-15)21(29)28-11-3-4-12-28/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,24,31)
InChIKeyATAXCGFOXKODPI-UHFFFAOYSA-N
XLogP3.53
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828496
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828529
ethyl 2-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]propanoate
CID 50828434
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828475
3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828552
N-methyl-N-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]cyclohexanecarboxamide
CID 50817846
3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828458
ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate
CID 92895760
3-(4-chlorophenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826749
3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 92895766
N-methyl-N-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]cyclobutanecarboxamide
CID 50817960
1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826834

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate (CID 50828428) is methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCC3)cc2)n1.
What is the InChIKey of methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate?
The InChIKey is ATAXCGFOXKODPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-27(23(31)24-17-10-14-34-19(17)22(30)32-2)13-9-18-25-20(33-26-18)15-5-7-16(8-6-15)21(29)28-11-3-4-12-28/h5-8,10,14H,3-4,9,11-13H2,1-2H3,(H,24,31).
What are the key properties of methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate?
methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 50828428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).