(2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole

C26H25F3N6O5S — CID 5278835

IUPAC(2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc3nc(N4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)sc3c2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C26H25F3N6O5S/c1-25(15-34-14-22(35(36)37)31-23(34)40-25)16-38-19-6-7-20-21(12-19)41-24(30-20)33-10-8-32(9-11-33)13-17-2-4-18(5-3-17)39-26(27,28)29/h2-7,12,14H,8-11,13,15-16H2,1H3/t25-/m1/s1
InChIKeySKTYPRXUSTZKLI-RUZDIDTESA-N
MW590.58 g/mol
LogP4.85
Rot. Bonds8

About (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole

(2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 5278835) has the molecular formula C26H25F3N6O5S and a molecular weight of 590.58 g/mol. Its IUPAC name is (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID5278835
Molecular FormulaC26H25F3N6O5S
Molecular Weight590.58 g/mol
Exact Mass590.16
IUPAC Name(2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc3nc(N4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)sc3c2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C26H25F3N6O5S/c1-25(15-34-14-22(35(36)37)31-23(34)40-25)16-38-19-6-7-20-21(12-19)41-24(30-20)33-10-8-32(9-11-33)13-17-2-4-18(5-3-17)39-26(27,28)29/h2-7,12,14H,8-11,13,15-16H2,1H3/t25-/m1/s1
InChIKeySKTYPRXUSTZKLI-RUZDIDTESA-N
XLogP4.85
TPSA108.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Related Compounds

(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
(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 53469646
(2R)-2-methyl-6-nitro-2-[[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyridin-4-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 69480874
7-methyl-2-nitro-7-[[4-[4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 70874578
(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 53469643
(2R)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethoxy)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 5278883
2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913481
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
2-methyl-6-nitro-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913333
(2S)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methylidene]piperidin-1-yl]quinolin-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 67274255
(2R)-2-methyl-6-nitro-2-[[4-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 5278881
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 69480892

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 5278835) is (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc3nc(N4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)sc3c2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is SKTYPRXUSTZKLI-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25F3N6O5S/c1-25(15-34-14-22(35(36)37)31-23(34)40-25)16-38-19-6-7-20-21(12-19)41-24(30-20)33-10-8-32(9-11-33)13-17-2-4-18(5-3-17)39-26(27,28)29/h2-7,12,14H,8-11,13,15-16H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
(2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 590.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 5278835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).