(3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide

C14H13BrN4O2S — CID 99812133

IUPAC(3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1nsc(NC(=O)[C@H]2CCN(c3cccc(Br)c3)C2=O)n1
InChIInChI=1S/C14H13BrN4O2S/c1-8-16-14(22-18-8)17-12(20)11-5-6-19(13(11)21)10-4-2-3-9(15)7-10/h2-4,7,11H,5-6H2,1H3,(H,16,17,18,20)/t11-/m1/s1
InChIKeyRUHLTDBQZDOKCC-LLVKDONJSA-N
MW381.26 g/mol
LogP2.60
Rot. Bonds3

About (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide

(3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 99812133) has the molecular formula C14H13BrN4O2S and a molecular weight of 381.26 g/mol. Its IUPAC name is (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide
PubChem CID99812133
Molecular FormulaC14H13BrN4O2S
Molecular Weight381.26 g/mol
Exact Mass379.99
IUPAC Name(3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1nsc(NC(=O)[C@H]2CCN(c3cccc(Br)c3)C2=O)n1
InChIInChI=1S/C14H13BrN4O2S/c1-8-16-14(22-18-8)17-12(20)11-5-6-19(13(11)21)10-4-2-3-9(15)7-10/h2-4,7,11H,5-6H2,1H3,(H,16,17,18,20)/t11-/m1/s1
InChIKeyRUHLTDBQZDOKCC-LLVKDONJSA-N
XLogP2.60
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
N-(2-amino-2-ethylbutyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119640980
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 55883931
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
N-(2-amino-1-cyclopropylethyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119614281
1-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 55883884
(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364643
1-(3-bromophenyl)-N-(2-methylpiperidin-3-yl)-2-oxopyrrolidine-3-carboxamide
CID 120575887
1-(3-bromophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-oxopyrrolidine-3-carboxamide
CID 55843905

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide (CID 99812133) is (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide is Cc1nsc(NC(=O)[C@H]2CCN(c3cccc(Br)c3)C2=O)n1.
What is the InChIKey of (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is RUHLTDBQZDOKCC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13BrN4O2S/c1-8-16-14(22-18-8)17-12(20)11-5-6-19(13(11)21)10-4-2-3-9(15)7-10/h2-4,7,11H,5-6H2,1H3,(H,16,17,18,20)/t11-/m1/s1.
What are the key properties of (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide?
(3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 381.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-bromophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 99812133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).