N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide

C16H20N4O4S — CID 17420061

IUPACN-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nccn1C(C)C
InChIInChI=1S/C16H20N4O4S/c1-10(2)19-8-7-17-16(19)25-11(3)15(21)18-13-9-12(20(22)23)5-6-14(13)24-4/h5-11H,1-4H3,(H,18,21)
InChIKeyUMMDIJNYNBHUKU-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.50
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide

N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide (PubChem CID 17420061) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
PubChem CID17420061
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nccn1C(C)C
InChIInChI=1S/C16H20N4O4S/c1-10(2)19-8-7-17-16(19)25-11(3)15(21)18-13-9-12(20(22)23)5-6-14(13)24-4/h5-11H,1-4H3,(H,18,21)
InChIKeyUMMDIJNYNBHUKU-UHFFFAOYSA-N
XLogP3.50
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
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)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55516823
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41096144
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46646680
(2R)-N-(2-methoxy-5-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2370369
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide (CID 17420061) is N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nccn1C(C)C.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is UMMDIJNYNBHUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-10(2)19-8-7-17-16(19)25-11(3)15(21)18-13-9-12(20(22)23)5-6-14(13)24-4/h5-11H,1-4H3,(H,18,21).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide?
N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 364.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 17420061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).