N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

C22H25N5O7 — CID 56647131

IUPACN-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccc([N+](=O)[O-])o5)CC4)cc3OC[C@@H]12
InChIInChI=1S/C22H25N5O7/c1-14(28)23-11-20-18-13-32-19-10-15(2-4-17(19)26(18)22(29)34-20)25-8-6-24(7-9-25)12-16-3-5-21(33-16)27(30)31/h2-5,10,18,20H,6-9,11-13H2,1H3,(H,23,28)/t18-,20-/m0/s1
InChIKeyLJFVTYSCXHNHBR-ICSRJNTNSA-N
MW471.47 g/mol
LogP1.73
Rot. Bonds6

About N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56647131) has the molecular formula C22H25N5O7 and a molecular weight of 471.47 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56647131
Molecular FormulaC22H25N5O7
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC NameN-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccc([N+](=O)[O-])o5)CC4)cc3OC[C@@H]12
InChIInChI=1S/C22H25N5O7/c1-14(28)23-11-20-18-13-32-19-10-15(2-4-17(19)26(18)22(29)34-20)25-8-6-24(7-9-25)12-16-3-5-21(33-16)27(30)31/h2-5,10,18,20H,6-9,11-13H2,1H3,(H,23,28)/t18-,20-/m0/s1
InChIKeyLJFVTYSCXHNHBR-ICSRJNTNSA-N
XLogP1.73
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3S,3aS)-1-oxo-7-piperazin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56646981
N-[[(3S,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56648300
N-[[(5S)-3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,3-oxazolidin-2-one
CID 174812307
N-[[(5S)-3-[3-fluoro-4-[2-methyl-4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10205744
(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158628808
N-[[(3S,3aS)-7-(5-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56648023
N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 54675608
N-[(8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl)methyl]acetamide
CID 172871840
methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate
CID 56648020
methyl N-[[(5S)-3-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamodithioate
CID 45486023
N-[(6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl)methyl]acetamide
CID 19795216
N-[[(3S,3aS)-6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 42631246

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56647131) is N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccc([N+](=O)[O-])o5)CC4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is LJFVTYSCXHNHBR-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H25N5O7/c1-14(28)23-11-20-18-13-32-19-10-15(2-4-17(19)26(18)22(29)34-20)25-8-6-24(7-9-25)12-16-3-5-21(33-16)27(30)31/h2-5,10,18,20H,6-9,11-13H2,1H3,(H,23,28)/t18-,20-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 471.47 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 56647131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).