N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

C16H21N3O2S — CID 3855458

IUPACN-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nccn2C)c1
InChIInChI=1S/C16H21N3O2S/c1-3-4-10-21-14-7-5-6-13(11-14)18-15(20)12-22-16-17-8-9-19(16)2/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,20)
InChIKeyJNYVJTAXTLGAIJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.33
Rot. Bonds8

About N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 3855458) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID3855458
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCCCCOc1cccc(NC(=O)CSc2nccn2C)c1
InChIInChI=1S/C16H21N3O2S/c1-3-4-10-21-14-7-5-6-13(11-14)18-15(20)12-22-16-17-8-9-19(16)2/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,20)
InChIKeyJNYVJTAXTLGAIJ-UHFFFAOYSA-N
XLogP3.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 581967
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
N-ethyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 9200888
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
CID 16599392
2-(4-butoxyanilino)-N-(3-propoxyphenyl)acetamide
CID 54820125
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 4049491
N-(3-heptoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812359
N-(3-hexoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812522
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
N-[4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837051

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 3855458) is N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is CCCCOc1cccc(NC(=O)CSc2nccn2C)c1.
What is the InChIKey of N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is JNYVJTAXTLGAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-4-10-21-14-7-5-6-13(11-14)18-15(20)12-22-16-17-8-9-19(16)2/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,20).
What are the key properties of N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 319.43 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 3855458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).