4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid

C18H22N6O7S — CID 87733926

IUPAC4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid
SMILESC[C@](O)(CN1CCN(C(=O)O)CC1)Cn1cc([N+](=O)[O-])nc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O7S/c1-18(27,11-20-6-8-21(9-7-20)17(25)26)12-22-10-15(24(30)31)19-16(22)32-14-5-3-2-4-13(14)23(28)29/h2-5,10,27H,6-9,11-12H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyQTRNIDLJJUQJOJ-SFHVURJKSA-N
MW466.48 g/mol
LogP1.90
Rot. Bonds8

About 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid

4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid (PubChem CID 87733926) has the molecular formula C18H22N6O7S and a molecular weight of 466.48 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid
PubChem CID87733926
Molecular FormulaC18H22N6O7S
Molecular Weight466.48 g/mol
Exact Mass466.13
IUPAC Name4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid
SMILESC[C@](O)(CN1CCN(C(=O)O)CC1)Cn1cc([N+](=O)[O-])nc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O7S/c1-18(27,11-20-6-8-21(9-7-20)17(25)26)12-22-10-15(24(30)31)19-16(22)32-14-5-3-2-4-13(14)23(28)29/h2-5,10,27H,6-9,11-12H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyQTRNIDLJJUQJOJ-SFHVURJKSA-N
XLogP1.90
TPSA168.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol
CID 69479628
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 141088104
4-[3-[2-(2-chloro-6-nitrophenyl)sulfanyl-4-nitroimidazol-1-yl]-2-hydroxy-2-methylpropyl]-2-prop-1-enyl-3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 172996509
1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol
CID 23080233
1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol
CID 23081517
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-3-[2-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylpropan-2-ol
CID 122460259
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol
CID 69479606
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-[2-(2-nitrophenyl)sulfanylphenyl]methanone
CID 11774791
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone
CID 4845487
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]piperazin-1-yl]propan-2-ol
CID 87852211

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid (CID 87733926) is 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid is C[C@](O)(CN1CCN(C(=O)O)CC1)Cn1cc([N+](=O)[O-])nc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid?
The InChIKey is QTRNIDLJJUQJOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N6O7S/c1-18(27,11-20-6-8-21(9-7-20)17(25)26)12-22-10-15(24(30)31)19-16(22)32-14-5-3-2-4-13(14)23(28)29/h2-5,10,27H,6-9,11-12H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid?
4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid has a molecular weight of 466.48 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87733926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).