N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C19H22N4O5S2 — CID 24892040

IUPACN-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1
InChIInChI=1S/C19H22N4O5S2/c1-26-14-4-2-13(3-5-14)23-11-12(10-15(23)24)17(25)20-18-21-22-19(30-18)29-9-6-16-27-7-8-28-16/h2-5,12,16H,6-11H2,1H3,(H,20,21,25)
InChIKeyACQHORFVJBHDBW-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.39
Rot. Bonds8

About N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24892040) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24892040
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC NameN-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1
InChIInChI=1S/C19H22N4O5S2/c1-26-14-4-2-13(3-5-14)23-11-12(10-15(23)24)17(25)20-18-21-22-19(30-18)29-9-6-16-27-7-8-28-16/h2-5,12,16H,6-11H2,1H3,(H,20,21,25)
InChIKeyACQHORFVJBHDBW-UHFFFAOYSA-N
XLogP2.39
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 24892040) is N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ACQHORFVJBHDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-26-14-4-2-13(3-5-14)23-11-12(10-15(23)24)17(25)20-18-21-22-19(30-18)29-9-6-16-27-7-8-28-16/h2-5,12,16H,6-11H2,1H3,(H,20,21,25).
What are the key properties of N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24892040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).