N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

C17H21N3O4S2 — CID 97332704

IUPACN-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCCC(C)[C@H](CO)NC(=O)c1ccc(Sc2nc(C)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4S2/c1-4-10(2)13(8-21)19-16(22)12-5-6-15(14(7-12)20(23)24)26-17-18-11(3)9-25-17/h5-7,9-10,13,21H,4,8H2,1-3H3,(H,19,22)/t10?,13-/m0/s1
InChIKeyLIWRRZBPFMJMFQ-HQVZTVAUSA-N
MW395.51 g/mol
LogP3.65
Rot. Bonds8

About N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 97332704) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID97332704
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC NameN-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCCC(C)[C@H](CO)NC(=O)c1ccc(Sc2nc(C)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4S2/c1-4-10(2)13(8-21)19-16(22)12-5-6-15(14(7-12)20(23)24)26-17-18-11(3)9-25-17/h5-7,9-10,13,21H,4,8H2,1-3H3,(H,19,22)/t10?,13-/m0/s1
InChIKeyLIWRRZBPFMJMFQ-HQVZTVAUSA-N
XLogP3.65
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.65
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

N-(1-hydroxy-3-methylpentan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 75440728
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
N-(5-methyl-1H-pyrazol-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55866904
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
N-[4-(2-amino-2-oxoethyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55614464
methyl 4-methyl-2-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383656
2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid
CID 122111889
methyl 2-hydroxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]benzoate
CID 56543003
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 38283926
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
CID 27815245

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 97332704) is N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is CCC(C)[C@H](CO)NC(=O)c1ccc(Sc2nc(C)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is LIWRRZBPFMJMFQ-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-4-10(2)13(8-21)19-16(22)12-5-6-15(14(7-12)20(23)24)26-17-18-11(3)9-25-17/h5-7,9-10,13,21H,4,8H2,1-3H3,(H,19,22)/t10?,13-/m0/s1.
What are the key properties of N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 395.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 97332704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).