5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

C21H21N5O2S2 — CID 108744077

IUPAC5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(-c2cccs2)s1)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C21H21N5O2S2/c27-18-12-14(19(28)22-21-24-23-20(30-21)17-4-3-11-29-17)13-26(18)16-7-5-15(6-8-16)25-9-1-2-10-25/h3-8,11,14H,1-2,9-10,12-13H2,(H,22,24,28)
InChIKeyLMNBBUPSEZEVFC-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.86
Rot. Bonds5

About 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide

5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 108744077) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID108744077
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(-c2cccs2)s1)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C21H21N5O2S2/c27-18-12-14(19(28)22-21-24-23-20(30-21)17-4-3-11-29-17)13-26(18)16-7-5-15(6-8-16)25-9-1-2-10-25/h3-8,11,14H,1-2,9-10,12-13H2,(H,22,24,28)
InChIKeyLMNBBUPSEZEVFC-UHFFFAOYSA-N
XLogP3.86
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 108766306
N-(2-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108803681
5-oxo-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 46422723
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791185
(3S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7268966
N-(3-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791012
N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 52996304
1-(4-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187469
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080597
2-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 4252560
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 41136120
(3R)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7369876

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide (CID 108744077) is 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is O=C(Nc1nnc(-c2cccs2)s1)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1.
What is the InChIKey of 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is LMNBBUPSEZEVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c27-18-12-14(19(28)22-21-24-23-20(30-21)17-4-3-11-29-17)13-26(18)16-7-5-15(6-8-16)25-9-1-2-10-25/h3-8,11,14H,1-2,9-10,12-13H2,(H,22,24,28).
What are the key properties of 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide?
5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 439.57 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(4-pyrrolidin-1-ylphenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108744077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).