2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide

C18H20N4O2S — CID 39030386

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C18H20N4O2S/c1-13-17(14(2)24-21-13)10-25-11-18(23)20-16-5-3-4-15(8-16)9-22-7-6-19-12-22/h3-8,12H,9-11H2,1-2H3,(H,20,23)
InChIKeyNMVUAXLPHNXWTP-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.41
Rot. Bonds7

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide (PubChem CID 39030386) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
PubChem CID39030386
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C18H20N4O2S/c1-13-17(14(2)24-21-13)10-25-11-18(23)20-16-5-3-4-15(8-16)9-22-7-6-19-12-22/h3-8,12H,9-11H2,1-2H3,(H,20,23)
InChIKeyNMVUAXLPHNXWTP-UHFFFAOYSA-N
XLogP3.41
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166286
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287273
N-(3-acetamido-4-fluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 86920039
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 39951682
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 31766906
(1R)-2,2-dichloro-N-[3-(imidazol-1-ylmethyl)phenyl]-1-methylcyclopropane-1-carboxamide
CID 32557435
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide
CID 30839877
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 55865738
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
CID 86879890
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541216

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide (CID 39030386) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide is Cc1noc(C)c1CSCC(=O)Nc1cccc(Cn2ccnc2)c1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is NMVUAXLPHNXWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-13-17(14(2)24-21-13)10-25-11-18(23)20-16-5-3-4-15(8-16)9-22-7-6-19-12-22/h3-8,12H,9-11H2,1-2H3,(H,20,23).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 356.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 39030386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).