4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

C21H19ClN4O2S — CID 28740567

IUPAC4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1=O
InChIInChI=1S/C21H19ClN4O2S/c1-2-13-5-3-4-6-17(13)26-12-15(11-18(26)27)20-24-25-21(29-20)23-19(28)14-7-9-16(22)10-8-14/h3-10,15H,2,11-12H2,1H3,(H,23,25,28)/t15-/m0/s1
InChIKeyQSVKEBOWBBKWLO-HNNXBMFYSA-N
MW426.93 g/mol
LogP4.53
Rot. Bonds5

About 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 28740567) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID28740567
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1=O
InChIInChI=1S/C21H19ClN4O2S/c1-2-13-5-3-4-6-17(13)26-12-15(11-18(26)27)20-24-25-21(29-20)23-19(28)14-7-9-16(22)10-8-14/h3-10,15H,2,11-12H2,1H3,(H,23,25,28)/t15-/m0/s1
InChIKeyQSVKEBOWBBKWLO-HNNXBMFYSA-N
XLogP4.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetamido-N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966012
[4-[[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
CID 40966035
4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203082
2-(2,4-dichlorophenoxy)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203833
ethyl 2-[[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 17203421
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide
CID 17203339
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966178
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 40966157
4-acetamido-N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966020
4-acetamido-N-[5-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966018
N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 40966112
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
CID 17204387

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide (CID 28740567) is 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1=O.
What is the InChIKey of 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is QSVKEBOWBBKWLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-2-13-5-3-4-6-17(13)26-12-15(11-18(26)27)20-24-25-21(29-20)23-19(28)14-7-9-16(22)10-8-14/h3-10,15H,2,11-12H2,1H3,(H,23,25,28)/t15-/m0/s1.
What are the key properties of 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 426.93 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 28740567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).