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

C27H24N4O3S — CID 17203339

IUPACN-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide
SMILESCCc1ccccc1N1CC(c2nnc(NC(=O)c3ccccc3Oc3ccccc3)s2)CC1=O
InChIInChI=1S/C27H24N4O3S/c1-2-18-10-6-8-14-22(18)31-17-19(16-24(31)32)26-29-30-27(35-26)28-25(33)21-13-7-9-15-23(21)34-20-11-4-3-5-12-20/h3-15,19H,2,16-17H2,1H3,(H,28,30,33)
InChIKeyXUPRSAOZPZEVGE-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.67
Rot. Bonds7

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

N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide (PubChem CID 17203339) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide
PubChem CID17203339
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC NameN-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide
SMILESCCc1ccccc1N1CC(c2nnc(NC(=O)c3ccccc3Oc3ccccc3)s2)CC1=O
InChIInChI=1S/C27H24N4O3S/c1-2-18-10-6-8-14-22(18)31-17-19(16-24(31)32)26-29-30-27(35-26)28-25(33)21-13-7-9-15-23(21)34-20-11-4-3-5-12-20/h3-15,19H,2,16-17H2,1H3,(H,28,30,33)
InChIKeyXUPRSAOZPZEVGE-UHFFFAOYSA-N
XLogP5.67
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 40966112
[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-[(3S)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 28740567
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-methylbutylsulfonyl)benzamide
CID 17204387
4-acetamido-N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966012
ethyl 2-[[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 17203421
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 40966157
N-[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966178
4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203082
N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 40966501
2-(2,4-dichlorophenoxy)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203833
(E)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203782

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide?
The IUPAC name of N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide (CID 17203339) is N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide.
What is the SMILES notation for N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide?
The canonical SMILES for N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide is CCc1ccccc1N1CC(c2nnc(NC(=O)c3ccccc3Oc3ccccc3)s2)CC1=O.
What is the InChIKey of N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide?
The InChIKey is XUPRSAOZPZEVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-2-18-10-6-8-14-22(18)31-17-19(16-24(31)32)26-29-30-27(35-26)28-25(33)21-13-7-9-15-23(21)34-20-11-4-3-5-12-20/h3-15,19H,2,16-17H2,1H3,(H,28,30,33).
What are the key properties of N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide?
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide has a molecular weight of 484.58 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide is sourced from PubChem (CID 17203339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).