2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide

C15H14F3N5O5 — CID 56945744

IUPAC2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN[C@@H]1COc2nc([N+](=O)[O-])cn2C1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F3N5O5/c16-15(17,18)28-11-3-1-9(2-4-11)20-13(24)5-19-10-6-22-7-12(23(25)26)21-14(22)27-8-10/h1-4,7,10,19H,5-6,8H2,(H,20,24)/t10-/m0/s1
InChIKeyPKYDDDALKOPRKR-JTQLQIEISA-N
MW401.30 g/mol
LogP1.68
Rot. Bonds6

About 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 56945744) has the molecular formula C15H14F3N5O5 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID56945744
Molecular FormulaC15H14F3N5O5
Molecular Weight401.30 g/mol
Exact Mass401.09
IUPAC Name2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN[C@@H]1COc2nc([N+](=O)[O-])cn2C1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F3N5O5/c16-15(17,18)28-11-3-1-9(2-4-11)20-13(24)5-19-10-6-22-7-12(23(25)26)21-14(22)27-8-10/h1-4,7,10,19H,5-6,8H2,(H,20,24)/t10-/m0/s1
InChIKeyPKYDDDALKOPRKR-JTQLQIEISA-N
XLogP1.68
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 56945744) is 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CN[C@@H]1COc2nc([N+](=O)[O-])cn2C1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is PKYDDDALKOPRKR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14F3N5O5/c16-15(17,18)28-11-3-1-9(2-4-11)20-13(24)5-19-10-6-22-7-12(23(25)26)21-14(22)27-8-10/h1-4,7,10,19H,5-6,8H2,(H,20,24)/t10-/m0/s1.
What are the key properties of 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 401.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]amino]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 56945744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).