methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate

C23H23N5O4S — CID 95070755

IUPACmethyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc(C)cc2)s1
InChIInChI=1S/C23H23N5O4S/c1-14-9-11-15(12-10-14)24-19(29)21-27-26-20(33-21)18-8-5-13-28(18)23(31)25-17-7-4-3-6-16(17)22(30)32-2/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3,(H,24,29)(H,25,31)/t18-/m0/s1
InChIKeyHGPFFATUYMWFCN-SFHVURJKSA-N
MW465.54 g/mol
LogP4.25
Rot. Bonds5

About methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate

methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 95070755) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID95070755
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Namemethyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc(C)cc2)s1
InChIInChI=1S/C23H23N5O4S/c1-14-9-11-15(12-10-14)24-19(29)21-27-26-20(33-21)18-8-5-13-28(18)23(31)25-17-7-4-3-6-16(17)22(30)32-2/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3,(H,24,29)(H,25,31)/t18-/m0/s1
InChIKeyHGPFFATUYMWFCN-SFHVURJKSA-N
XLogP4.25
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[(4-ethylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072468
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750
5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070321
N-(4-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070605
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
5-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072237
N-(4-methylphenyl)-5-[(2R)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070344
5-[(2R)-1-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070810
ethyl 2-[4-[[(2R)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 95070797
5-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070315

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate (CID 95070755) is methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc(C)cc2)s1.
What is the InChIKey of methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is HGPFFATUYMWFCN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-14-9-11-15(12-10-14)24-19(29)21-27-26-20(33-21)18-8-5-13-28(18)23(31)25-17-7-4-3-6-16(17)22(30)32-2/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3,(H,24,29)(H,25,31)/t18-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate?
methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 465.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 95070755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).