1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C20H25N5O3S2 — CID 16807886

IUPAC1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccccc1N1CC(C(=O)Nc2nnc(SCCN3CCOCC3)s2)CC1=O
InChIInChI=1S/C20H25N5O3S2/c1-14-4-2-3-5-16(14)25-13-15(12-17(25)26)18(27)21-19-22-23-20(30-19)29-11-8-24-6-9-28-10-7-24/h2-5,15H,6-13H2,1H3,(H,21,22,27)
InChIKeyZPVITULIEFILFT-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.26
Rot. Bonds7

About 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 16807886) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID16807886
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccccc1N1CC(C(=O)Nc2nnc(SCCN3CCOCC3)s2)CC1=O
InChIInChI=1S/C20H25N5O3S2/c1-14-4-2-3-5-16(14)25-13-15(12-17(25)26)18(27)21-19-22-23-20(30-19)29-11-8-24-6-9-28-10-7-24/h2-5,15H,6-13H2,1H3,(H,21,22,27)
InChIKeyZPVITULIEFILFT-UHFFFAOYSA-N
XLogP2.26
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 17080666
(3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 40836704
(3S)-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40846571
(2S)-2-[[5-[[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7483371
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6463897
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483668
1-(2,5-dimethylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17151978
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080771
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92612407
N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46979764
(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40866427

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 16807886) is 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1ccccc1N1CC(C(=O)Nc2nnc(SCCN3CCOCC3)s2)CC1=O.
What is the InChIKey of 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZPVITULIEFILFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-14-4-2-3-5-16(14)25-13-15(12-17(25)26)18(27)21-19-22-23-20(30-19)29-11-8-24-6-9-28-10-7-24/h2-5,15H,6-13H2,1H3,(H,21,22,27).
What are the key properties of 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 16807886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).