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

C18H18F3N5O6 — CID 50916528

IUPAC[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESO=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3N5O6/c19-18(20,21)32-13-3-1-12(2-4-13)23-5-7-24(8-6-23)17(27)31-14-9-25-10-15(26(28)29)22-16(25)30-11-14/h1-4,10,14H,5-9,11H2/t14-/m0/s1
InChIKeyKLZHZXNGDKJDJB-AWEZNQCLSA-N
MW457.37 g/mol
LogP2.41
Rot. Bonds4

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

[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 50916528) has the molecular formula C18H18F3N5O6 and a molecular weight of 457.37 g/mol. Its IUPAC name is [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
PubChem CID50916528
Molecular FormulaC18H18F3N5O6
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC Name[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESO=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3N5O6/c19-18(20,21)32-13-3-1-12(2-4-13)23-5-7-24(8-6-23)17(27)31-14-9-25-10-15(26(28)29)22-16(25)30-11-14/h1-4,10,14H,5-9,11H2/t14-/m0/s1
InChIKeyKLZHZXNGDKJDJB-AWEZNQCLSA-N
XLogP2.41
TPSA112.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate 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

Delamanid
CID 6480466
(4-Trifluoromethoxy-phenyl)carbamic acid (S)-2-nitro-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazin-6-yl ester
CID 476514
1-[(6s)-2-Nitro-6,7-dihydro-5h-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 476515
2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3H-imidazo[2,1-b]oxazole
CID 11756905
2-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 57403983
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methoxyphenylcarbamate
CID 4454571
(6S)-2-nitro-6-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44817947
(6S)-6-[[1-(3-fluoro-4-methoxy-phenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44817948
(6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44818122
(6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44818126
(6S)-2-nitro-6-[2-[[6-(trifluoromethyl)-3-pyridyl]oxy]ethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 54758191
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

Frequently Asked Questions

What is the IUPAC name of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (CID 50916528) is [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is O=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is KLZHZXNGDKJDJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18F3N5O6/c19-18(20,21)32-13-3-1-12(2-4-13)23-5-7-24(8-6-23)17(27)31-14-9-25-10-15(26(28)29)22-16(25)30-11-14/h1-4,10,14H,5-9,11H2/t14-/m0/s1.
What are the key properties of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 457.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 50916528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).