N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

C21H19FN4O2S — CID 40966404

IUPACN-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4F)s3)CC2=O)cc1C
InChIInChI=1S/C21H19FN4O2S/c1-12-7-8-15(9-13(12)2)26-11-14(10-18(26)27)20-24-25-21(29-20)23-19(28)16-5-3-4-6-17(16)22/h3-9,14H,10-11H2,1-2H3,(H,23,25,28)/t14-/m0/s1
InChIKeyVWWQADNVLVRHQS-AWEZNQCLSA-N
MW410.47 g/mol
LogP4.07
Rot. Bonds4

About N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (PubChem CID 40966404) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
PubChem CID40966404
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4F)s3)CC2=O)cc1C
InChIInChI=1S/C21H19FN4O2S/c1-12-7-8-15(9-13(12)2)26-11-14(10-18(26)27)20-24-25-21(29-20)23-19(28)16-5-3-4-6-17(16)22/h3-9,14H,10-11H2,1-2H3,(H,23,25,28)/t14-/m0/s1
InChIKeyVWWQADNVLVRHQS-AWEZNQCLSA-N
XLogP4.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203217
N-[5-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40966043
2-[(4-chlorophenyl)methylsulfanyl]-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204301
N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 17204373
N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 40966136
(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylprop-2-enamide
CID 17203843
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515
3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203899
3-chloro-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203035
N-[5-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 40966368
3-methyl-N-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 29063724
N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 40966501

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (CID 40966404) is N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is Cc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4F)s3)CC2=O)cc1C.
What is the InChIKey of N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The InChIKey is VWWQADNVLVRHQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-12-7-8-15(9-13(12)2)26-11-14(10-18(26)27)20-24-25-21(29-20)23-19(28)16-5-3-4-6-17(16)22/h3-9,14H,10-11H2,1-2H3,(H,23,25,28)/t14-/m0/s1.
What are the key properties of N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide has a molecular weight of 410.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 40966404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).