2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone

C18H18N6O3 — CID 123202690

IUPAC2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone
SMILES[H]/N=C(\C(=O)N1CCOCC1)n1cc(-c2ccc3oc(N)nc3c2)cc/c1=N\[H]
InChIInChI=1S/C18H18N6O3/c19-15-4-2-12(11-1-3-14-13(9-11)22-18(21)27-14)10-24(15)16(20)17(25)23-5-7-26-8-6-23/h1-4,9-10,19-20H,5-8H2,(H2,21,22)/b19-15+,20-16+
InChIKeyHZVVWSJWEWHHCZ-MXWIWYRXSA-N
MW366.38 g/mol
LogP1.04
Rot. Bonds1

About 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone

2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone (PubChem CID 123202690) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone
PubChem CID123202690
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone
SMILES[H]/N=C(\C(=O)N1CCOCC1)n1cc(-c2ccc3oc(N)nc3c2)cc/c1=N\[H]
InChIInChI=1S/C18H18N6O3/c19-15-4-2-12(11-1-3-14-13(9-11)22-18(21)27-14)10-24(15)16(20)17(25)23-5-7-26-8-6-23/h1-4,9-10,19-20H,5-8H2,(H2,21,22)/b19-15+,20-16+
InChIKeyHZVVWSJWEWHHCZ-MXWIWYRXSA-N
XLogP1.04
TPSA134.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone?
The IUPAC name of 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone (CID 123202690) is 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone is [H]/N=C(\C(=O)N1CCOCC1)n1cc(-c2ccc3oc(N)nc3c2)cc/c1=N\[H].
What is the InChIKey of 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone?
The InChIKey is HZVVWSJWEWHHCZ-MXWIWYRXSA-N. The full InChI is InChI=1S/C18H18N6O3/c19-15-4-2-12(11-1-3-14-13(9-11)22-18(21)27-14)10-24(15)16(20)17(25)23-5-7-26-8-6-23/h1-4,9-10,19-20H,5-8H2,(H2,21,22)/b19-15+,20-16+.
What are the key properties of 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone?
2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone has a molecular weight of 366.38 g/mol, XLogP of 1.04, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-1,3-benzoxazol-5-yl)-2-imino-1-pyridinyl]-2-imino-1-morpholin-4-ylethanone is sourced from PubChem (CID 123202690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).