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

C24H27N5O5 — CID 127040774

IUPAC1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)cc1
InChIInChI=1S/C24H27N5O5/c1-23(2,3)16-5-7-17(8-6-16)25-21(30)26-18-9-11-19(12-10-18)33-15-24(4)14-28-13-20(29(31)32)27-22(28)34-24/h5-13H,14-15H2,1-4H3,(H2,25,26,30)/t24-/m1/s1
InChIKeyIBSPGYGMBZPKJB-XMMPIXPASA-N
MW465.51 g/mol
LogP4.96
Rot. Bonds6

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

1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea (PubChem CID 127040774) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea
PubChem CID127040774
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)cc1
InChIInChI=1S/C24H27N5O5/c1-23(2,3)16-5-7-17(8-6-16)25-21(30)26-18-9-11-19(12-10-18)33-15-24(4)14-28-13-20(29(31)32)27-22(28)34-24/h5-13H,14-15H2,1-4H3,(H2,25,26,30)/t24-/m1/s1
InChIKeyIBSPGYGMBZPKJB-XMMPIXPASA-N
XLogP4.96
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane
CID 54771050
(2R)-2-methyl-2-[(4-morpholin-4-ylphenoxy)methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 6483574
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
4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 87333820
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
2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913633
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-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 11421386
(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-(trifluoromethoxy)phenyl]methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913481
(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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea (CID 127040774) is 1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea is CC(C)(C)c1ccc(NC(=O)Nc2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea?
The InChIKey is IBSPGYGMBZPKJB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N5O5/c1-23(2,3)16-5-7-17(8-6-16)25-21(30)26-18-9-11-19(12-10-18)33-15-24(4)14-28-13-20(29(31)32)27-22(28)34-24/h5-13H,14-15H2,1-4H3,(H2,25,26,30)/t24-/m1/s1.
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea?
1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea has a molecular weight of 465.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]urea is sourced from PubChem (CID 127040774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).