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

C23H24N4O3S — CID 40966501

IUPACN-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)s1
InChIInChI=1S/C23H24N4O3S/c1-4-30-19-8-6-5-7-18(19)21(29)24-23-26-25-22(31-23)16-12-20(28)27(13-16)17-10-14(2)9-15(3)11-17/h5-11,16H,4,12-13H2,1-3H3,(H,24,26,29)/t16-/m0/s1
InChIKeyZXEMCHGKLBOECT-INIZCTEOSA-N
MW436.54 g/mol
LogP4.33
Rot. Bonds6

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

N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide (PubChem CID 40966501) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
PubChem CID40966501
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)s1
InChIInChI=1S/C23H24N4O3S/c1-4-30-19-8-6-5-7-18(19)21(29)24-23-26-25-22(31-23)16-12-20(28)27(13-16)17-10-14(2)9-15(3)11-17/h5-11,16H,4,12-13H2,1-3H3,(H,24,26,29)/t16-/m0/s1
InChIKeyZXEMCHGKLBOECT-INIZCTEOSA-N
XLogP4.33
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203058
N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40975295
N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenoxybenzamide
CID 17203339
N-[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 40966404
N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17204228
N-[5-[(3S)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 27262189
(E)-3-(2-chlorophenyl)-N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203495
N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 40966431
N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 17203961
3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203899
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515
3-methyl-N-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 29063724

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide?
The IUPAC name of N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide (CID 40966501) is N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)s1.
What is the InChIKey of N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide?
The InChIKey is ZXEMCHGKLBOECT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-4-30-19-8-6-5-7-18(19)21(29)24-23-26-25-22(31-23)16-12-20(28)27(13-16)17-10-14(2)9-15(3)11-17/h5-11,16H,4,12-13H2,1-3H3,(H,24,26,29)/t16-/m0/s1.
What are the key properties of N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide?
N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide has a molecular weight of 436.54 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide is sourced from PubChem (CID 40966501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).