2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C19H24ClN5O2 — CID 126778115

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCCc1nc(C2CCN(C(=O)CN3CCOc4ccc(Cl)cc43)CC2)n[nH]1
InChIInChI=1S/C19H24ClN5O2/c1-2-17-21-19(23-22-17)13-5-7-24(8-6-13)18(26)12-25-9-10-27-16-4-3-14(20)11-15(16)25/h3-4,11,13H,2,5-10,12H2,1H3,(H,21,22,23)
InChIKeyUFXICXMGINMJSL-UHFFFAOYSA-N
MW389.89 g/mol
LogP2.63
Rot. Bonds4

About 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 126778115) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID126778115
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCCc1nc(C2CCN(C(=O)CN3CCOc4ccc(Cl)cc43)CC2)n[nH]1
InChIInChI=1S/C19H24ClN5O2/c1-2-17-21-19(23-22-17)13-5-7-24(8-6-13)18(26)12-25-9-10-27-16-4-3-14(20)11-15(16)25/h3-4,11,13H,2,5-10,12H2,1H3,(H,21,22,23)
InChIKeyUFXICXMGINMJSL-UHFFFAOYSA-N
XLogP2.63
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 126778115) is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is CCc1nc(C2CCN(C(=O)CN3CCOc4ccc(Cl)cc43)CC2)n[nH]1.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is UFXICXMGINMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-2-17-21-19(23-22-17)13-5-7-24(8-6-13)18(26)12-25-9-10-27-16-4-3-14(20)11-15(16)25/h3-4,11,13H,2,5-10,12H2,1H3,(H,21,22,23).
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 389.89 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 126778115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).