1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C23H25N5O3S — CID 42758134

IUPAC1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3c(C)cccc3C)s2)c1
InChIInChI=1S/C23H25N5O3S/c1-14-7-4-8-15(2)19(14)24-23(30)28-12-6-11-18(28)20(29)25-22-27-26-21(32-22)16-9-5-10-17(13-16)31-3/h4-5,7-10,13,18H,6,11-12H2,1-3H3,(H,24,30)(H,25,27,29)
InChIKeyBJWKYJPORZXJSV-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.47
Rot. Bonds5

About 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 42758134) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID42758134
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3c(C)cccc3C)s2)c1
InChIInChI=1S/C23H25N5O3S/c1-14-7-4-8-15(2)19(14)24-23(30)28-12-6-11-18(28)20(29)25-22-27-26-21(32-22)16-9-5-10-17(13-16)31-3/h4-5,7-10,13,18H,6,11-12H2,1-3H3,(H,24,30)(H,25,27,29)
InChIKeyBJWKYJPORZXJSV-UHFFFAOYSA-N
XLogP4.47
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4271518
ethyl 4-[[2-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoate
CID 5022333
1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662254
(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 7412166
1-(4-butylbenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4656356
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757892
1-N-(2,4-dimethoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4272919
2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,6-dichlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3966522
1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42662140
1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758005
2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42662304

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 42758134) is 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is COc1cccc(-c2nnc(NC(=O)C3CCCN3C(=O)Nc3c(C)cccc3C)s2)c1.
What is the InChIKey of 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is BJWKYJPORZXJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-14-7-4-8-15(2)19(14)24-23(30)28-12-6-11-18(28)20(29)25-22-27-26-21(32-22)16-9-5-10-17(13-16)31-3/h4-5,7-10,13,18H,6,11-12H2,1-3H3,(H,24,30)(H,25,27,29).
What are the key properties of 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42758134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).