4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide

C17H20N4O5S — CID 6483576

IUPAC4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide
SMILESC[C@]1(COc2ccc(N3CCS(=O)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C17H20N4O5S/c1-17(11-20-10-15(21(22)23)18-16(20)26-17)12-25-14-4-2-13(3-5-14)19-6-8-27(24)9-7-19/h2-5,10H,6-9,11-12H2,1H3/t17-/m1/s1
InChIKeyVKZSAWATCYUSJG-QGZVFWFLSA-N
MW392.44 g/mol
LogP1.59
Rot. Bonds5

About 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide

4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 6483576) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide
PubChem CID6483576
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide
SMILESC[C@]1(COc2ccc(N3CCS(=O)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C17H20N4O5S/c1-17(11-20-10-15(21(22)23)18-16(20)26-17)12-25-14-4-2-13(3-5-14)19-6-8-27(24)9-7-19/h2-5,10H,6-9,11-12H2,1H3/t17-/m1/s1
InChIKeyVKZSAWATCYUSJG-QGZVFWFLSA-N
XLogP1.59
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(2R)-2-methyl-2-[(4-morpholin-4-ylphenoxy)methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 6483574
(2R)-2-[[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 127041722
N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine
CID 67274245
(2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 11365299
2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 67274918
4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde
CID 87531145
(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10006788
2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 66887503
(2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 5278875
tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane
CID 54771050
2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 67274591
(2R)-2-[[4-[4-[(2-fluoro-5-methylphenoxy)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 5278907

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide (CID 6483576) is 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide is C[C@]1(COc2ccc(N3CCS(=O)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is VKZSAWATCYUSJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-17(11-20-10-15(21(22)23)18-16(20)26-17)12-25-14-4-2-13(3-5-14)19-6-8-27(24)9-7-19/h2-5,10H,6-9,11-12H2,1H3/t17-/m1/s1.
What are the key properties of 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide?
4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 392.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 6483576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).