3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride

C16H20Cl2N4O2 — CID 120834963

IUPAC3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride
SMILESCC(C)(NC(=O)c1cccc(Cl)c1)c1noc([C@H]2CCNC2)n1.Cl
InChIInChI=1S/C16H19ClN4O2.ClH/c1-16(2,20-13(22)10-4-3-5-12(17)8-10)15-19-14(23-21-15)11-6-7-18-9-11;/h3-5,8,11,18H,6-7,9H2,1-2H3,(H,20,22);1H/t11-;/m0./s1
InChIKeyGRGUYXSCXLHZOB-MERQFXBCSA-N
MW371.27 g/mol
LogP2.89
Rot. Bonds4

About 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride

3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride (PubChem CID 120834963) has the molecular formula C16H20Cl2N4O2 and a molecular weight of 371.27 g/mol. Its IUPAC name is 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride
PubChem CID120834963
Molecular FormulaC16H20Cl2N4O2
Molecular Weight371.27 g/mol
Exact Mass370.10
IUPAC Name3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride
SMILESCC(C)(NC(=O)c1cccc(Cl)c1)c1noc([C@H]2CCNC2)n1.Cl
InChIInChI=1S/C16H19ClN4O2.ClH/c1-16(2,20-13(22)10-4-3-5-12(17)8-10)15-19-14(23-21-15)11-6-7-18-9-11;/h3-5,8,11,18H,6-7,9H2,1-2H3,(H,20,22);1H/t11-;/m0./s1
InChIKeyGRGUYXSCXLHZOB-MERQFXBCSA-N
XLogP2.89
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[5-[5-(aminomethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]-3-chlorobenzamide
CID 128995742
3-chloro-N-[2-[5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride
CID 120834977
N-[2-[5-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]-3-chlorobenzamide
CID 146088960
N-[2-[5-[3-(3-chlorophenyl)-3-hydroxycyclobutyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
CID 126830986
N-[2-[5-[amino-(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]-3-chlorobenzamide
CID 120835013
3-(3-chlorophenyl)-5-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 69411242
N-[2-[5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide;hydrochloride
CID 120834554
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841376
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-3-fluorobenzamide
CID 51099069
3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841699
5-(3-chlorophenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 129462471
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-pyrrolidin-3-ylbenzamide
CID 119452479

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride?
The IUPAC name of 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride (CID 120834963) is 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride is CC(C)(NC(=O)c1cccc(Cl)c1)c1noc([C@H]2CCNC2)n1.Cl.
What is the InChIKey of 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride?
The InChIKey is GRGUYXSCXLHZOB-MERQFXBCSA-N. The full InChI is InChI=1S/C16H19ClN4O2.ClH/c1-16(2,20-13(22)10-4-3-5-12(17)8-10)15-19-14(23-21-15)11-6-7-18-9-11;/h3-5,8,11,18H,6-7,9H2,1-2H3,(H,20,22);1H/t11-;/m0./s1.
What are the key properties of 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride?
3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride has a molecular weight of 371.27 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 120834963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).