N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide

C22H30N4O4 — CID 10136534

IUPACN-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESO=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1)NO
InChIInChI=1S/C22H30N4O4/c27-19(25-29)14-18(13-7-12-16-8-3-1-4-9-16)22-24-20(26-30-22)21(28)23-15-17-10-5-2-6-11-17/h2,5-6,10-11,16,18,29H,1,3-4,7-9,12-15H2,(H,23,28)(H,25,27)/t18-/m1/s1
InChIKeyIXUAWIOCMPIPOM-GOSISDBHSA-N
MW414.51 g/mol
LogP3.73
Rot. Bonds10

About N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide

N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 10136534) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID10136534
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESO=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1)NO
InChIInChI=1S/C22H30N4O4/c27-19(25-29)14-18(13-7-12-16-8-3-1-4-9-16)22-24-20(26-30-22)21(28)23-15-17-10-5-2-6-11-17/h2,5-6,10-11,16,18,29H,1,3-4,7-9,12-15H2,(H,23,28)(H,25,27)/t18-/m1/s1
InChIKeyIXUAWIOCMPIPOM-GOSISDBHSA-N
XLogP3.73
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide (CID 10136534) is N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide is O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1)NO.
What is the InChIKey of N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is IXUAWIOCMPIPOM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N4O4/c27-19(25-29)14-18(13-7-12-16-8-3-1-4-9-16)22-24-20(26-30-22)21(28)23-15-17-10-5-2-6-11-17/h2,5-6,10-11,16,18,29H,1,3-4,7-9,12-15H2,(H,23,28)(H,25,27)/t18-/m1/s1.
What are the key properties of N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide?
N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 10136534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).