2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid

C20H25N5O8S — CID 122484664

IUPAC2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid
SMILESCCC1CN(S(=O)(=O)c2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CCN1C(=O)O
InChIInChI=1S/C20H25N5O8S/c1-3-14-10-23(8-9-24(14)19(26)27)34(30,31)16-6-4-15(5-7-16)32-13-20(2)12-22-11-17(25(28)29)21-18(22)33-20/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,26,27)/t14?,20-/m1/s1
InChIKeyOLWWCFLGVNINAF-YBMSBYLISA-N
MW495.51 g/mol
LogP1.78
Rot. Bonds7

About 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid

2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid (PubChem CID 122484664) has the molecular formula C20H25N5O8S and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid
PubChem CID122484664
Molecular FormulaC20H25N5O8S
Molecular Weight495.51 g/mol
Exact Mass495.14
IUPAC Name2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid
SMILESCCC1CN(S(=O)(=O)c2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CCN1C(=O)O
InChIInChI=1S/C20H25N5O8S/c1-3-14-10-23(8-9-24(14)19(26)27)34(30,31)16-6-4-15(5-7-16)32-13-20(2)12-22-11-17(25(28)29)21-18(22)33-20/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,26,27)/t14?,20-/m1/s1
InChIKeyOLWWCFLGVNINAF-YBMSBYLISA-N
XLogP1.78
TPSA157.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 51.78
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'}

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Related Compounds

4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde
CID 87531145
4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid
CID 69481197
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-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate
CID 23081519
2-ethyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 173498527
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
(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
(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
2-methyl-6-nitro-2-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 127031593
(2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 142756664
2-methyl-6-nitro-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913333
(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-(2,4,6-trichlorophenyl)prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 5278873

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid?
The IUPAC name of 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid (CID 122484664) is 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid is CCC1CN(S(=O)(=O)c2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CCN1C(=O)O.
What is the InChIKey of 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid?
The InChIKey is OLWWCFLGVNINAF-YBMSBYLISA-N. The full InChI is InChI=1S/C20H25N5O8S/c1-3-14-10-23(8-9-24(14)19(26)27)34(30,31)16-6-4-15(5-7-16)32-13-20(2)12-22-11-17(25(28)29)21-18(22)33-20/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,26,27)/t14?,20-/m1/s1.
What are the key properties of 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid?
2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid has a molecular weight of 495.51 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122484664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).