5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide

C18H21ClN6O3 — CID 119036537

IUPAC5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESNC(=O)c1noc(C2CCCN2C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)n1
InChIInChI=1S/C18H21ClN6O3/c19-12-10-11(5-6-13(12)24-7-1-2-8-24)21-18(27)25-9-3-4-14(25)17-22-16(15(20)26)23-28-17/h5-6,10,14H,1-4,7-9H2,(H2,20,26)(H,21,27)
InChIKeyOTSAAJPVSYACKW-UHFFFAOYSA-N
MW404.86 g/mol
LogP2.79
Rot. Bonds4

About 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide

5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 119036537) has the molecular formula C18H21ClN6O3 and a molecular weight of 404.86 g/mol. Its IUPAC name is 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID119036537
Molecular FormulaC18H21ClN6O3
Molecular Weight404.86 g/mol
Exact Mass404.14
IUPAC Name5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESNC(=O)c1noc(C2CCCN2C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)n1
InChIInChI=1S/C18H21ClN6O3/c19-12-10-11(5-6-13(12)24-7-1-2-8-24)21-18(27)25-9-3-4-14(25)17-22-16(15(20)26)23-28-17/h5-6,10,14H,1-4,7-9H2,(H2,20,26)(H,21,27)
InChIKeyOTSAAJPVSYACKW-UHFFFAOYSA-N
XLogP2.79
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-1-[(4-chloro-3-nitrophenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
CID 100720445
(2S)-N-(3,4-dichlorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7410850
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760816
(2S)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-difluorophenyl)pyrrolidine-1-carboxamide
CID 7417635
(2S)-N-(3,4-dichlorophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7288640
(2R)-N-(3-chloro-4-fluorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7262196
N-(3-chloro-4-fluorophenyl)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4637876
(2R)-N-(3-chloro-4-methylphenyl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 94139024
(2S)-N-(3,4-dichlorophenyl)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxamide
CID 9188252
(2R)-N-(3-chloro-4-methylphenyl)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894316
2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 53039533
N-(3-chlorophenyl)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 5130842

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide (CID 119036537) is 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide is NC(=O)c1noc(C2CCCN2C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)n1.
What is the InChIKey of 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is OTSAAJPVSYACKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O3/c19-12-10-11(5-6-13(12)24-7-1-2-8-24)21-18(27)25-9-3-4-14(25)17-22-16(15(20)26)23-28-17/h5-6,10,14H,1-4,7-9H2,(H2,20,26)(H,21,27).
What are the key properties of 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide?
5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 404.86 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 119036537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).