1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one

C16H17BrN4OS — CID 133475288

IUPAC1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one
SMILESCc1cc(N2CCC(Nc3nnc(C4CC4)s3)C2=O)ccc1Br
InChIInChI=1S/C16H17BrN4OS/c1-9-8-11(4-5-12(9)17)21-7-6-13(15(21)22)18-16-20-19-14(23-16)10-2-3-10/h4-5,8,10,13H,2-3,6-7H2,1H3,(H,18,20)
InChIKeyCCRUKEJKKZMHKQ-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.70
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one

1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one (PubChem CID 133475288) has the molecular formula C16H17BrN4OS and a molecular weight of 393.31 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one
PubChem CID133475288
Molecular FormulaC16H17BrN4OS
Molecular Weight393.31 g/mol
Exact Mass392.03
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one
SMILESCc1cc(N2CCC(Nc3nnc(C4CC4)s3)C2=O)ccc1Br
InChIInChI=1S/C16H17BrN4OS/c1-9-8-11(4-5-12(9)17)21-7-6-13(15(21)22)18-16-20-19-14(23-16)10-2-3-10/h4-5,8,10,13H,2-3,6-7H2,1H3,(H,18,20)
InChIKeyCCRUKEJKKZMHKQ-UHFFFAOYSA-N
XLogP3.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one with MolForge

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)amino]pyrrolidin-2-one
CID 133475308
N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413036
2-[[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-sulfonamide
CID 133353927
1-(3-bromo-4,5-dimethylphenyl)-3-(methylamino)pyrrolidin-2-one
CID 54047309
N-[5-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40966043
1-(3,4-dichlorophenyl)-3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one
CID 133439003
2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944757
6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one
CID 117010789
2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-sulfonamide
CID 133338471
(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352206
3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449567
1-(3,4-dichlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 54353900

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one (CID 133475288) is 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one is Cc1cc(N2CCC(Nc3nnc(C4CC4)s3)C2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one?
The InChIKey is CCRUKEJKKZMHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4OS/c1-9-8-11(4-5-12(9)17)21-7-6-13(15(21)22)18-16-20-19-14(23-16)10-2-3-10/h4-5,8,10,13H,2-3,6-7H2,1H3,(H,18,20).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one?
1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one has a molecular weight of 393.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 133475288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).