N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

C17H13N3O2S — CID 2990604

IUPACN-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccccc3C#N)oc2c1
InChIInChI=1S/C17H13N3O2S/c1-11-6-7-14-15(8-11)22-17(20-14)23-10-16(21)19-13-5-3-2-4-12(13)9-18/h2-8H,10H2,1H3,(H,19,21)
InChIKeyBSCQJYDMKPGRAG-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.74
Rot. Bonds4

About N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 2990604) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID2990604
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC NameN-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccccc3C#N)oc2c1
InChIInChI=1S/C17H13N3O2S/c1-11-6-7-14-15(8-11)22-17(20-14)23-10-16(21)19-13-5-3-2-4-12(13)9-18/h2-8H,10H2,1H3,(H,19,21)
InChIKeyBSCQJYDMKPGRAG-UHFFFAOYSA-N
XLogP3.74
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanophenyl)-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25040638
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 7963523
N-(2-cyanophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 28564149
N-(2-cyanophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708526
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
N-(2-cyanophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2443236
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 596702
N-(2-cyanophenyl)-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765336
2-(2-chlorophenyl)sulfanyl-N-(2-cyanophenyl)acetamide
CID 2390775
N-(2-cyanophenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145487
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 2990604) is N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is Cc1ccc2nc(SCC(=O)Nc3ccccc3C#N)oc2c1.
What is the InChIKey of N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is BSCQJYDMKPGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-11-6-7-14-15(8-11)22-17(20-14)23-10-16(21)19-13-5-3-2-4-12(13)9-18/h2-8H,10H2,1H3,(H,19,21).
What are the key properties of N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 323.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2990604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).