2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide

C17H21N5O5S — CID 41342053

IUPAC2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N5O5S/c1-11(2)19-15(24)8-21-14(9-23)7-18-17(21)28-10-16(25)20-12-3-5-13(6-4-12)22(26)27/h3-7,11,23H,8-10H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyWZFAOCUOCNUCRB-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.54
Rot. Bonds9

About 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide

2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 41342053) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide
PubChem CID41342053
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N5O5S/c1-11(2)19-15(24)8-21-14(9-23)7-18-17(21)28-10-16(25)20-12-3-5-13(6-4-12)22(26)27/h3-7,11,23H,8-10H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyWZFAOCUOCNUCRB-UHFFFAOYSA-N
XLogP1.54
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342338
2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 18570969
2-[5-(hydroxymethyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 41342292
2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide
CID 18570876
N-cyclopentyl-2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571102
2-[2-(2-anilino-2-oxoethyl)sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41341971
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide
CID 41342277
2-[2-[(2-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 18570982
ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 41341954
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571164
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571069
2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide
CID 41342100

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide (CID 41342053) is 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WZFAOCUOCNUCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-11(2)19-15(24)8-21-14(9-23)7-18-17(21)28-10-16(25)20-12-3-5-13(6-4-12)22(26)27/h3-7,11,23H,8-10H2,1-2H3,(H,19,24)(H,20,25).
What are the key properties of 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 407.45 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 41342053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).