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

C19H22N4O5S2 — CID 40867300

IUPAC(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2C[C@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1
InChIInChI=1S/C19H22N4O5S2/c1-26-14-4-2-3-13(10-14)23-11-12(9-15(23)24)17(25)20-18-21-22-19(30-18)29-8-5-16-27-6-7-28-16/h2-4,10,12,16H,5-9,11H2,1H3,(H,20,21,25)/t12-/m1/s1
InChIKeyRHAQUHTUOPOBSS-GFCCVEGCSA-N
MW450.54 g/mol
LogP2.39
Rot. Bonds8

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

(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 40867300) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID40867300
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2C[C@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1
InChIInChI=1S/C19H22N4O5S2/c1-26-14-4-2-3-13(10-14)23-11-12(9-15(23)24)17(25)20-18-21-22-19(30-18)29-8-5-16-27-6-7-28-16/h2-4,10,12,16H,5-9,11H2,1H3,(H,20,21,25)/t12-/m1/s1
InChIKeyRHAQUHTUOPOBSS-GFCCVEGCSA-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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Related Compounds

(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
(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40867872
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120708
N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17322002
(3S)-1-(3-methoxyphenyl)-5-oxo-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 41105958
N-(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16815773
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17308388
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 45495950
1-(3,4-dimethylphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082422
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388341
(3R)-1-(3-methoxyphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41145410

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 40867300) is (3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1.
What is the InChIKey of (3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RHAQUHTUOPOBSS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-26-14-4-2-3-13(10-14)23-11-12(9-15(23)24)17(25)20-18-21-22-19(30-18)29-8-5-16-27-6-7-28-16/h2-4,10,12,16H,5-9,11H2,1H3,(H,20,21,25)/t12-/m1/s1.
What are the key properties of (3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-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 (3R)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40867300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).