(3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide

C21H27N3O5 — CID 59059270

IUPAC(3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide
SMILESO=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc3c(c2)OCO3)no1)NO
InChIInChI=1S/C21H27N3O5/c25-19(23-26)12-16(8-4-7-14-5-2-1-3-6-14)21-22-20(24-29-21)15-9-10-17-18(11-15)28-13-27-17/h9-11,14,16,26H,1-8,12-13H2,(H,23,25)/t16-/m1/s1
InChIKeyARESZYWMDUZGKP-MRXNPFEDSA-N
MW401.46 g/mol
LogP4.20
Rot. Bonds8

About (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide

(3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide (PubChem CID 59059270) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide.

Molecular Properties

Compound Name(3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide
PubChem CID59059270
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide
SMILESO=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc3c(c2)OCO3)no1)NO
InChIInChI=1S/C21H27N3O5/c25-19(23-26)12-16(8-4-7-14-5-2-1-3-6-14)21-22-20(24-29-21)15-9-10-17-18(11-15)28-13-27-17/h9-11,14,16,26H,1-8,12-13H2,(H,23,25)/t16-/m1/s1
InChIKeyARESZYWMDUZGKP-MRXNPFEDSA-N
XLogP4.20
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide?
The IUPAC name of (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide (CID 59059270) is (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide.
What is the SMILES notation for (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide?
The canonical SMILES for (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide is O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc3c(c2)OCO3)no1)NO.
What is the InChIKey of (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide?
The InChIKey is ARESZYWMDUZGKP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O5/c25-19(23-26)12-16(8-4-7-14-5-2-1-3-6-14)21-22-20(24-29-21)15-9-10-17-18(11-15)28-13-27-17/h9-11,14,16,26H,1-8,12-13H2,(H,23,25)/t16-/m1/s1.
What are the key properties of (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide?
(3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide has a molecular weight of 401.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-cyclohexyl-N-hydroxyhexanamide is sourced from PubChem (CID 59059270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).