ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate

C24H25N5O5S — CID 5022333

IUPACethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3cccc(OC)c3)s2)cc1
InChIInChI=1S/C24H25N5O5S/c1-3-34-22(31)15-9-11-17(12-10-15)25-24(32)29-13-5-8-19(29)20(30)26-23-28-27-21(35-23)16-6-4-7-18(14-16)33-2/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,25,32)(H,26,28,30)
InChIKeyVHSGZNHSICKBHV-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.03
Rot. Bonds7

About ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate

ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate (PubChem CID 5022333) has the molecular formula C24H25N5O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate
PubChem CID5022333
Molecular FormulaC24H25N5O5S
Molecular Weight495.56 g/mol
Exact Mass495.16
IUPAC Nameethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3cccc(OC)c3)s2)cc1
InChIInChI=1S/C24H25N5O5S/c1-3-34-22(31)15-9-11-17(12-10-15)25-24(32)29-13-5-8-19(29)20(30)26-23-28-27-21(35-23)16-6-4-7-18(14-16)33-2/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,25,32)(H,26,28,30)
InChIKeyVHSGZNHSICKBHV-UHFFFAOYSA-N
XLogP4.03
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-N-(3-ethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758138
1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758134
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4271518
1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662254
1-(4-butylbenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4656356
1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758005
(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 7412166
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757892
1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42764745
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42663266
(2S)-1-N-[4-(3-methoxyphenyl)phenyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 97452585
1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 5145787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate (CID 5022333) is ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3cccc(OC)c3)s2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate?
The InChIKey is VHSGZNHSICKBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S/c1-3-34-22(31)15-9-11-17(12-10-15)25-24(32)29-13-5-8-19(29)20(30)26-23-28-27-21(35-23)16-6-4-7-18(14-16)33-2/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,25,32)(H,26,28,30).
What are the key properties of ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate?
ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate has a molecular weight of 495.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 5022333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).