N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide

C15H18N4O3 — CID 95232256

IUPACN-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc[n+]([O-])cc1)c1nc(C2CC2)no1
InChIInChI=1S/C15H18N4O3/c1-9(2)12(15-17-13(18-22-15)10-3-4-10)16-14(20)11-5-7-19(21)8-6-11/h5-10,12H,3-4H2,1-2H3,(H,16,20)/t12-/m0/s1
InChIKeyXIGGBUTWIRGZOK-LBPRGKRZSA-N
MW302.33 g/mol
LogP1.71
Rot. Bonds5

About N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 95232256) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID95232256
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc[n+]([O-])cc1)c1nc(C2CC2)no1
InChIInChI=1S/C15H18N4O3/c1-9(2)12(15-17-13(18-22-15)10-3-4-10)16-14(20)11-5-7-19(21)8-6-11/h5-10,12H,3-4H2,1-2H3,(H,16,20)/t12-/m0/s1
InChIKeyXIGGBUTWIRGZOK-LBPRGKRZSA-N
XLogP1.71
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 95232256) is N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide is CC(C)[C@H](NC(=O)c1cc[n+]([O-])cc1)c1nc(C2CC2)no1.
What is the InChIKey of N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is XIGGBUTWIRGZOK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9(2)12(15-17-13(18-22-15)10-3-4-10)16-14(20)11-5-7-19(21)8-6-11/h5-10,12H,3-4H2,1-2H3,(H,16,20)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 95232256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).