1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C21H19BrN4O3S — CID 4234848

IUPAC1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C21H19BrN4O3S/c1-29-14-10-8-13(9-11-14)19-24-25-21(30-19)23-18(27)17-7-4-12-26(17)20(28)15-5-2-3-6-16(15)22/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,23,25,27)
InChIKeyMGYXTXUKPLAYRC-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.22
Rot. Bonds5

About 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 4234848) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID4234848
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C21H19BrN4O3S/c1-29-14-10-8-13(9-11-14)19-24-25-21(30-19)23-18(27)17-7-4-12-26(17)20(28)15-5-2-3-6-16(15)22/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,23,25,27)
InChIKeyMGYXTXUKPLAYRC-UHFFFAOYSA-N
XLogP4.22
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42757770
1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42662140
1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42757702
(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 7412166
2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 42758075
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42662324
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757600
1-N-(2,4-dimethoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4272919
(2R)-1-benzoyl-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 7356490
1-N-(2-methoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758057
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide
CID 42757596

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 4234848) is 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is COc1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccccc3Br)s2)cc1.
What is the InChIKey of 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MGYXTXUKPLAYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-29-14-10-8-13(9-11-14)19-24-25-21(30-19)23-18(27)17-7-4-12-26(17)20(28)15-5-2-3-6-16(15)22/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,23,25,27).
What are the key properties of 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 487.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 4234848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).