2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C20H18N4O2S — CID 51218031

IUPAC2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)c1ccc(-c2nnc(NC(=O)Cc3noc4ccccc34)s2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12(2)13-7-9-14(10-8-13)19-22-23-20(27-19)21-18(25)11-16-15-5-3-4-6-17(15)26-24-16/h3-10,12H,11H2,1-2H3,(H,21,23,25)
InChIKeyKBTPESVMBGONSQ-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.65
Rot. Bonds5

About 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 51218031) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID51218031
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)c1ccc(-c2nnc(NC(=O)Cc3noc4ccccc34)s2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12(2)13-7-9-14(10-8-13)19-22-23-20(27-19)21-18(25)11-16-15-5-3-4-6-17(15)26-24-16/h3-10,12H,11H2,1-2H3,(H,21,23,25)
InChIKeyKBTPESVMBGONSQ-UHFFFAOYSA-N
XLogP4.65
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 18203969
2-(1,2-benzoxazol-3-yl)-N-[5-(2-morpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 157013975
2-(1,2-benzoxazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 84948325
2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 25493110
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246
2-(1,2-benzoxazol-3-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18203902
N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 17397231
2-[methyl(methylsulfonyl)amino]-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 55606707
2-(1,2-benzoxazol-3-yl)-N-(4,5,6-trimethylpyrimidin-2-yl)acetamide
CID 162626547
2-(2-hydroxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 174783755
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 24586548
2-(1,2-benzoxazol-3-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 9180265

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 51218031) is 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(C)c1ccc(-c2nnc(NC(=O)Cc3noc4ccccc34)s2)cc1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KBTPESVMBGONSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12(2)13-7-9-14(10-8-13)19-22-23-20(27-19)21-18(25)11-16-15-5-3-4-6-17(15)26-24-16/h3-10,12H,11H2,1-2H3,(H,21,23,25).
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 378.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 51218031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).