(2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C15H25N5O3 — CID 172743539

IUPAC(2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC(C)(C)N1CCN(C[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)CC1
InChIInChI=1S/C15H25N5O3/c1-14(2,3)19-7-5-17(6-8-19)10-15(4)11-18-9-12(20(21)22)16-13(18)23-15/h9H,5-8,10-11H2,1-4H3/t15-/m0/s1
InChIKeyJKLCTGRQGCQZLR-HNNXBMFYSA-N
MW323.40 g/mol
LogP1.36
Rot. Bonds3

About (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 172743539) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID172743539
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name(2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC(C)(C)N1CCN(C[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)CC1
InChIInChI=1S/C15H25N5O3/c1-14(2,3)19-7-5-17(6-8-19)10-15(4)11-18-9-12(20(21)22)16-13(18)23-15/h9H,5-8,10-11H2,1-4H3/t15-/m0/s1
InChIKeyJKLCTGRQGCQZLR-HNNXBMFYSA-N
XLogP1.36
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.36
H-Bond Donors ≤ 50
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

(2R)-2-methyl-6-nitro-2-(piperazin-1-ylmethyl)-3H-imidazo[2,1-b][1,3]oxazole
CID 141088127
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-chlorophenyl)-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanone
CID 69479376
1-(4-chlorophenyl)-2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 69482184
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
[4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 69481643
2-methyl-6-nitro-2-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10094880
(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
1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
CID 23081239
(2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 155925321
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 172743539) is (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is CC(C)(C)N1CCN(C[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)CC1.
What is the InChIKey of (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is JKLCTGRQGCQZLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-14(2,3)19-7-5-17(6-8-19)10-15(4)11-18-9-12(20(21)22)16-13(18)23-15/h9H,5-8,10-11H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 323.40 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 172743539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).