N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride

C18H24Cl2N6O2 — CID 120942320

IUPACN-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride
SMILESCN(C)c1nc2cc(NC(=O)C3(n4cccn4)CCNCC3)ccc2o1.Cl.Cl
InChIInChI=1S/C18H22N6O2.2ClH/c1-23(2)17-22-14-12-13(4-5-15(14)26-17)21-16(25)18(6-9-19-10-7-18)24-11-3-8-20-24;;/h3-5,8,11-12,19H,6-7,9-10H2,1-2H3,(H,21,25);2*1H
InChIKeyOOEXGQLAHSBVKN-UHFFFAOYSA-N
MW427.34 g/mol
LogP2.65
Rot. Bonds4

About N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride

N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride (PubChem CID 120942320) has the molecular formula C18H24Cl2N6O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride
PubChem CID120942320
Molecular FormulaC18H24Cl2N6O2
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC NameN-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride
SMILESCN(C)c1nc2cc(NC(=O)C3(n4cccn4)CCNCC3)ccc2o1.Cl.Cl
InChIInChI=1S/C18H22N6O2.2ClH/c1-23(2)17-22-14-12-13(4-5-15(14)26-17)21-16(25)18(6-9-19-10-7-18)24-11-3-8-20-24;;/h3-5,8,11-12,19H,6-7,9-10H2,1-2H3,(H,21,25);2*1H
InChIKeyOOEXGQLAHSBVKN-UHFFFAOYSA-N
XLogP2.65
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride (CID 120942320) is N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride is CN(C)c1nc2cc(NC(=O)C3(n4cccn4)CCNCC3)ccc2o1.Cl.Cl.
What is the InChIKey of N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride?
The InChIKey is OOEXGQLAHSBVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.2ClH/c1-23(2)17-22-14-12-13(4-5-15(14)26-17)21-16(25)18(6-9-19-10-7-18)24-11-3-8-20-24;;/h3-5,8,11-12,19H,6-7,9-10H2,1-2H3,(H,21,25);2*1H.
What are the key properties of N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride?
N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride has a molecular weight of 427.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-1,3-benzoxazol-5-yl]-4-pyrazol-1-ylpiperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120942320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).