3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one

C21H26N6O5 — CID 69481258

IUPAC3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESCC1(CN2CCN(CCCn3c(=O)oc4ccccc43)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C21H26N6O5/c1-21(15-25-13-18(27(29)30)22-19(25)32-21)14-24-11-9-23(10-12-24)7-4-8-26-16-5-2-3-6-17(16)31-20(26)28/h2-3,5-6,13H,4,7-12,14-15H2,1H3
InChIKeyHXECPXXORQMBHI-UHFFFAOYSA-N
MW442.48 g/mol
LogP1.56
Rot. Bonds7

About 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one

3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one (PubChem CID 69481258) has the molecular formula C21H26N6O5 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
PubChem CID69481258
Molecular FormulaC21H26N6O5
Molecular Weight442.48 g/mol
Exact Mass442.20
IUPAC Name3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESCC1(CN2CCN(CCCn3c(=O)oc4ccccc43)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C21H26N6O5/c1-21(15-25-13-18(27(29)30)22-19(25)32-21)14-24-11-9-23(10-12-24)7-4-8-26-16-5-2-3-6-17(16)31-20(26)28/h2-3,5-6,13H,4,7-12,14-15H2,1H3
InChIKeyHXECPXXORQMBHI-UHFFFAOYSA-N
XLogP1.56
TPSA111.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

(2R)-2-methyl-6-nitro-2-(piperazin-1-ylmethyl)-3H-imidazo[2,1-b][1,3]oxazole
CID 141088127
2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid
CID 89437161
(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 122460942
(4-chlorophenyl)-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanone
CID 69479376
2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid
CID 69480545
2-ethyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 173498527
4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 69479855
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-1-phenylmethanamine
CID 69481667
2-[[2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 134587889
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913633

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one (CID 69481258) is 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one is CC1(CN2CCN(CCCn3c(=O)oc4ccccc43)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The InChIKey is HXECPXXORQMBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5/c1-21(15-25-13-18(27(29)30)22-19(25)32-21)14-24-11-9-23(10-12-24)7-4-8-26-16-5-2-3-6-17(16)31-20(26)28/h2-3,5-6,13H,4,7-12,14-15H2,1H3.
What are the key properties of 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 442.48 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 69481258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).