(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C23H19N5O4S2 — CID 40975928

IUPAC(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1)[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C23H19N5O4S2/c29-18-12-14(13-28(18)15-6-2-1-3-7-15)19(30)24-22-25-26-23(34-22)33-11-10-27-20(31)16-8-4-5-9-17(16)21(27)32/h1-9,14H,10-13H2,(H,24,25,30)/t14-/m0/s1
InChIKeySUPYYWCXWHAATO-AWEZNQCLSA-N
MW493.57 g/mol
LogP2.92
Rot. Bonds7

About (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 40975928) has the molecular formula C23H19N5O4S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID40975928
Molecular FormulaC23H19N5O4S2
Molecular Weight493.57 g/mol
Exact Mass493.09
IUPAC Name(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1)[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C23H19N5O4S2/c29-18-12-14(13-28(18)15-6-2-1-3-7-15)19(30)24-22-25-26-23(34-22)33-11-10-27-20(31)16-8-4-5-9-17(16)21(27)32/h1-9,14H,10-13H2,(H,24,25,30)/t14-/m0/s1
InChIKeySUPYYWCXWHAATO-AWEZNQCLSA-N
XLogP2.92
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.92
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17321976
(3R)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7476675
(3S)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7483326
1-(4-methylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321540
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17308367
(3S)-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 41105895
(3S)-5-oxo-1-phenyl-N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7162126
(3S)-1-(4-fluorophenyl)-N-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7483866
1-(4-methoxyphenyl)-5-oxo-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17308388
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610254
(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
(3S)-N-[5-(2-ethoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7483541

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 40975928) is (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is O=C(Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1)[C@H]1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is SUPYYWCXWHAATO-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19N5O4S2/c29-18-12-14(13-28(18)15-6-2-1-3-7-15)19(30)24-22-25-26-23(34-22)33-11-10-27-20(31)16-8-4-5-9-17(16)21(27)32/h1-9,14H,10-13H2,(H,24,25,30)/t14-/m0/s1.
What are the key properties of (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 40975928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).