(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C18H21ClN4O3S — CID 7438249

IUPAC(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOCCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)s1
InChIInChI=1S/C18H21ClN4O3S/c1-3-26-7-6-15-21-22-18(27-15)20-17(25)12-8-16(24)23(10-12)13-5-4-11(2)14(19)9-13/h4-5,9,12H,3,6-8,10H2,1-2H3,(H,20,22,25)/t12-/m1/s1
InChIKeyXLMWJTYSMWBPSZ-GFCCVEGCSA-N
MW408.91 g/mol
LogP3.07
Rot. Bonds7

About (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 7438249) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID7438249
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOCCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)s1
InChIInChI=1S/C18H21ClN4O3S/c1-3-26-7-6-15-21-22-18(27-15)20-17(25)12-8-16(24)23(10-12)13-5-4-11(2)14(19)9-13/h4-5,9,12H,3,6-8,10H2,1-2H3,(H,20,22,25)/t12-/m1/s1
InChIKeyXLMWJTYSMWBPSZ-GFCCVEGCSA-N
XLogP3.07
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082427
(3S)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7337465
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497546
(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7438236
1-(3-chloro-4-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17081014
(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352206
(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7438229
(3R)-1-(3-chloro-4-fluorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 29099259
(3R)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369876
1-cyclopentyl-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17081469
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388341
(3S)-1-(5-chloro-2-methylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 51698555

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 7438249) is (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is CCOCCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)s1.
What is the InChIKey of (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XLMWJTYSMWBPSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-3-26-7-6-15-21-22-18(27-15)20-17(25)12-8-16(24)23(10-12)13-5-4-11(2)14(19)9-13/h4-5,9,12H,3,6-8,10H2,1-2H3,(H,20,22,25)/t12-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 408.91 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7438249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).