N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide

C21H22N4O4 — CID 87907234

IUPACN-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@H]1C(=O)NO)c1ccc(C2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C21H22N4O4/c26-20(23-17-5-1-4-16(17)21(27)24-28)14-8-6-13(7-9-14)19-11-18(25-29-19)15-3-2-10-22-12-15/h2-3,6-10,12,16-17,19,28H,1,4-5,11H2,(H,23,26)(H,24,27)/t16-,17+,19?/m1/s1
InChIKeyXJVAOJSWPPZMJB-FQZXCLDYSA-N
MW394.43 g/mol
LogP2.35
Rot. Bonds5

About N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide

N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide (PubChem CID 87907234) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide
PubChem CID87907234
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@H]1C(=O)NO)c1ccc(C2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C21H22N4O4/c26-20(23-17-5-1-4-16(17)21(27)24-28)14-8-6-13(7-9-14)19-11-18(25-29-19)15-3-2-10-22-12-15/h2-3,6-10,12,16-17,19,28H,1,4-5,11H2,(H,23,26)(H,24,27)/t16-,17+,19?/m1/s1
InChIKeyXJVAOJSWPPZMJB-FQZXCLDYSA-N
XLogP2.35
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.35
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-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide?
The IUPAC name of N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide (CID 87907234) is N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide?
The canonical SMILES for N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide is O=C(N[C@H]1CCC[C@H]1C(=O)NO)c1ccc(C2CC(c3cccnc3)=NO2)cc1.
What is the InChIKey of N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide?
The InChIKey is XJVAOJSWPPZMJB-FQZXCLDYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-20(23-17-5-1-4-16(17)21(27)24-28)14-8-6-13(7-9-14)19-11-18(25-29-19)15-3-2-10-22-12-15/h2-3,6-10,12,16-17,19,28H,1,4-5,11H2,(H,23,26)(H,24,27)/t16-,17+,19?/m1/s1.
What are the key properties of N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide?
N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide has a molecular weight of 394.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(hydroxycarbamoyl)cyclopentyl]-4-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)benzamide is sourced from PubChem (CID 87907234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).