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

C23H24N4O3S2 — CID 17322002

IUPACN-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(OCCSc2nnc(NC(=O)C3CC(=O)N(c4cccc(C)c4)C3)s2)c1
InChIInChI=1S/C23H24N4O3S2/c1-15-5-3-7-18(11-15)27-14-17(13-20(27)28)21(29)24-22-25-26-23(32-22)31-10-9-30-19-8-4-6-16(2)12-19/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,24,25,29)
InChIKeyLNSYTRISIVVBFL-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.32
Rot. Bonds8

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

N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17322002) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17322002
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC NameN-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(OCCSc2nnc(NC(=O)C3CC(=O)N(c4cccc(C)c4)C3)s2)c1
InChIInChI=1S/C23H24N4O3S2/c1-15-5-3-7-18(11-15)27-14-17(13-20(27)28)21(29)24-22-25-26-23(32-22)31-10-9-30-19-8-4-6-16(2)12-19/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,24,25,29)
InChIKeyLNSYTRISIVVBFL-UHFFFAOYSA-N
XLogP4.32
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120708
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17321976
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17308388
(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
(3S)-N-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483541
1-(3-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17120633
(3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41105923
1-(3,4-dimethylphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082422
(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
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(3S)-1-(3,4-dimethylphenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7200092
1-(4-ethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494531

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17322002) is N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc(OCCSc2nnc(NC(=O)C3CC(=O)N(c4cccc(C)c4)C3)s2)c1.
What is the InChIKey of N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LNSYTRISIVVBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-15-5-3-7-18(11-15)27-14-17(13-20(27)28)21(29)24-22-25-26-23(32-22)31-10-9-30-19-8-4-6-16(2)12-19/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,24,25,29).
What are the key properties of N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17322002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).