(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C22H20N4O2S — CID 17203479

IUPAC(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESCc1ccccc1N1CC(c2nnc(NC(=O)/C=C/c3ccccc3)s2)CC1=O
InChIInChI=1S/C22H20N4O2S/c1-15-7-5-6-10-18(15)26-14-17(13-20(26)28)21-24-25-22(29-21)23-19(27)12-11-16-8-3-2-4-9-16/h2-12,17H,13-14H2,1H3,(H,23,25,27)/b12-11+
InChIKeyQTLIHIZCIHWEBA-VAWYXSNFSA-N
MW404.50 g/mol
LogP4.02
Rot. Bonds5

About (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 17203479) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID17203479
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESCc1ccccc1N1CC(c2nnc(NC(=O)/C=C/c3ccccc3)s2)CC1=O
InChIInChI=1S/C22H20N4O2S/c1-15-7-5-6-10-18(15)26-14-17(13-20(26)28)21-24-25-22(29-21)23-19(27)12-11-16-8-3-2-4-9-16/h2-12,17H,13-14H2,1H3,(H,23,25,27)/b12-11+
InChIKeyQTLIHIZCIHWEBA-VAWYXSNFSA-N
XLogP4.02
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203575
(E)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203782
N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 40975302
(E)-3-(4-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203815
N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 40966076
2-(benzenesulfonyl)-N-[5-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 27777343
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 6163871
(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203780
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203574
(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
(E)-3-(2-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203490
(E)-3-(2-chlorophenyl)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203498

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 17203479) is (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is Cc1ccccc1N1CC(c2nnc(NC(=O)/C=C/c3ccccc3)s2)CC1=O.
What is the InChIKey of (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is QTLIHIZCIHWEBA-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-7-5-6-10-18(15)26-14-17(13-20(26)28)21-24-25-22(29-21)23-19(27)12-11-16-8-3-2-4-9-16/h2-12,17H,13-14H2,1H3,(H,23,25,27)/b12-11+.
What are the key properties of (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 404.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 17203479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).