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

C19H18N4O2S2 — CID 40965970

IUPACN-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCCc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccs4)s3)CC2=O)cc1
InChIInChI=1S/C19H18N4O2S2/c1-2-12-5-7-14(8-6-12)23-11-13(10-16(23)24)18-21-22-19(27-18)20-17(25)15-4-3-9-26-15/h3-9,13H,2,10-11H2,1H3,(H,20,22,25)/t13-/m1/s1
InChIKeyNJIQSVLJXSUPDX-CYBMUJFWSA-N
MW398.51 g/mol
LogP3.93
Rot. Bonds5

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

N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 40965970) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID40965970
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC NameN-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCCc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccs4)s3)CC2=O)cc1
InChIInChI=1S/C19H18N4O2S2/c1-2-12-5-7-14(8-6-12)23-11-13(10-16(23)24)18-21-22-19(27-18)20-17(25)15-4-3-9-26-15/h3-9,13H,2,10-11H2,1H3,(H,20,22,25)/t13-/m1/s1
InChIKeyNJIQSVLJXSUPDX-CYBMUJFWSA-N
XLogP3.93
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 17203029
2,5-dichloro-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203220
4-(1,3-dioxoisoindol-2-yl)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17204376
N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 17203531
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 40966180
N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 40966431
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
CID 40966167
N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40966508
(3R)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9389767
(4R)-4-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 51604288
(E)-N-[5-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17203798
4-(butanoylamino)-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203945

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 40965970) is N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccs4)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is NJIQSVLJXSUPDX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-2-12-5-7-14(8-6-12)23-11-13(10-16(23)24)18-21-22-19(27-18)20-17(25)15-4-3-9-26-15/h3-9,13H,2,10-11H2,1H3,(H,20,22,25)/t13-/m1/s1.
What are the key properties of N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 40965970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).