2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C15H16N4O2S — CID 7696701

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C15H16N4O2S/c1-9-14(10(2)19(3)18-9)17-13(20)8-22-15-16-11-6-4-5-7-12(11)21-15/h4-7H,8H2,1-3H3,(H,17,20)
InChIKeySJINJNDIWPJTCP-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.91
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 7696701) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID7696701
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C15H16N4O2S/c1-9-14(10(2)19(3)18-9)17-13(20)8-22-15-16-11-6-4-5-7-12(11)21-15/h4-7H,8H2,1-3H3,(H,17,20)
InChIKeySJINJNDIWPJTCP-UHFFFAOYSA-N
XLogP2.91
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8888120
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide
CID 22592140
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide
CID 121120797
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 26876968
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 6880770
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 38114418

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 7696701) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is SJINJNDIWPJTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-9-14(10(2)19(3)18-9)17-13(20)8-22-15-16-11-6-4-5-7-12(11)21-15/h4-7H,8H2,1-3H3,(H,17,20).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 316.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 7696701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).