N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide

C15H18N4O3S — CID 95774697

IUPACN-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NC[C@@H](C)Cn2ccnc2)c1
InChIInChI=1S/C15H18N4O3S/c1-11(9-18-6-5-16-10-18)8-17-15(20)13-7-12(23-2)3-4-14(13)19(21)22/h3-7,10-11H,8-9H2,1-2H3,(H,17,20)/t11-/m1/s1
InChIKeyPLIYEUUEPQVPCP-LLVKDONJSA-N
MW334.40 g/mol
LogP2.58
Rot. Bonds7

About N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide

N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 95774697) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID95774697
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NC[C@@H](C)Cn2ccnc2)c1
InChIInChI=1S/C15H18N4O3S/c1-11(9-18-6-5-16-10-18)8-17-15(20)13-7-12(23-2)3-4-14(13)19(21)22/h3-7,10-11H,8-9H2,1-2H3,(H,17,20)/t11-/m1/s1
InChIKeyPLIYEUUEPQVPCP-LLVKDONJSA-N
XLogP2.58
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide
CID 71981977
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
2,3,5,6-tetrafluoro-N-(3-imidazol-1-yl-2-methylpropyl)benzamide
CID 122145663
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 154747629
N-(3-imidazol-1-yl-2-methylpropyl)-1H-indole-5-carboxamide
CID 71865171
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide (CID 95774697) is N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NC[C@@H](C)Cn2ccnc2)c1.
What is the InChIKey of N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is PLIYEUUEPQVPCP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-11(9-18-6-5-16-10-18)8-17-15(20)13-7-12(23-2)3-4-14(13)19(21)22/h3-7,10-11H,8-9H2,1-2H3,(H,17,20)/t11-/m1/s1.
What are the key properties of N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 334.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 95774697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).