5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine

C17H21ClN4O2 — CID 67675758

IUPAC5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine
SMILESCC1(C)Oc2c(C3CCNCC3)cc(Cl)c(N)c2C1c1ncon1
InChIInChI=1S/C17H21ClN4O2/c1-17(2)13(16-21-8-23-22-16)12-14(19)11(18)7-10(15(12)24-17)9-3-5-20-6-4-9/h7-9,13,20H,3-6,19H2,1-2H3
InChIKeyGFWVYJRMGKOWJS-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.08
Rot. Bonds2

About 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine

5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine (PubChem CID 67675758) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine.

Molecular Properties

Compound Name5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine
PubChem CID67675758
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine
SMILESCC1(C)Oc2c(C3CCNCC3)cc(Cl)c(N)c2C1c1ncon1
InChIInChI=1S/C17H21ClN4O2/c1-17(2)13(16-21-8-23-22-16)12-14(19)11(18)7-10(15(12)24-17)9-3-5-20-6-4-9/h7-9,13,20H,3-6,19H2,1-2H3
InChIKeyGFWVYJRMGKOWJS-UHFFFAOYSA-N
XLogP3.08
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine?
The IUPAC name of 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine (CID 67675758) is 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine.
What is the SMILES notation for 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine?
The canonical SMILES for 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine is CC1(C)Oc2c(C3CCNCC3)cc(Cl)c(N)c2C1c1ncon1.
What is the InChIKey of 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine?
The InChIKey is GFWVYJRMGKOWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-17(2)13(16-21-8-23-22-16)12-14(19)11(18)7-10(15(12)24-17)9-3-5-20-6-4-9/h7-9,13,20H,3-6,19H2,1-2H3.
What are the key properties of 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine?
5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine has a molecular weight of 348.83 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-dimethyl-3-(1,2,4-oxadiazol-3-yl)-7-piperidin-4-yl-3H-1-benzofuran-4-amine is sourced from PubChem (CID 67675758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).