N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide

C17H22N4O2 — CID 52949185

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide
SMILESCCNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C17H22N4O2/c1-2-18-17-20-15-12(4-3-5-14(15)23-17)16(22)19-13-10-21-8-6-11(13)7-9-21/h3-5,11,13H,2,6-10H2,1H3,(H,18,20)(H,19,22)/t13-/m1/s1
InChIKeyIMXFSNJHDBFECE-CYBMUJFWSA-N
MW314.39 g/mol
LogP2.08
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide (PubChem CID 52949185) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide
PubChem CID52949185
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide
SMILESCCNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIInChI=1S/C17H22N4O2/c1-2-18-17-20-15-12(4-3-5-14(15)23-17)16(22)19-13-10-21-8-6-11(13)7-9-21/h3-5,11,13H,2,6-10H2,1H3,(H,18,20)(H,19,22)/t13-/m1/s1
InChIKeyIMXFSNJHDBFECE-CYBMUJFWSA-N
XLogP2.08
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide (CID 52949185) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide is CCNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide?
The InChIKey is IMXFSNJHDBFECE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-18-17-20-15-12(4-3-5-14(15)23-17)16(22)19-13-10-21-8-6-11(13)7-9-21/h3-5,11,13H,2,6-10H2,1H3,(H,18,20)(H,19,22)/t13-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-(ethylamino)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 52949185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).