4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide

C22H19N3O2 — CID 155436066

IUPAC4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2noc3c2CCCC3)cc1C#Cc1cccnc1
InChIInChI=1S/C22H19N3O2/c1-15-8-10-18(13-17(15)11-9-16-5-4-12-23-14-16)22(26)24-21-19-6-2-3-7-20(19)27-25-21/h4-5,8,10,12-14H,2-3,6-7H2,1H3,(H,24,25,26)
InChIKeyDWMFSHYKVCOCDL-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.91
Rot. Bonds2

About 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide

4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide (PubChem CID 155436066) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide
PubChem CID155436066
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2noc3c2CCCC3)cc1C#Cc1cccnc1
InChIInChI=1S/C22H19N3O2/c1-15-8-10-18(13-17(15)11-9-16-5-4-12-23-14-16)22(26)24-21-19-6-2-3-7-20(19)27-25-21/h4-5,8,10,12-14H,2-3,6-7H2,1H3,(H,24,25,26)
InChIKeyDWMFSHYKVCOCDL-UHFFFAOYSA-N
XLogP3.91
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(5-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-3-(2-pyridin-3-ylethynyl)benzamide
CID 155436101
4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide
CID 155436438
3-hydroxy-N-[3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]-2-pyridinyl]benzamide
CID 159760922
N-hydroxy-3-(2-pyridin-3-ylethynyl)benzamide
CID 91212656
4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
CID 58791111
methylidene-[4-methyl-3-(2-pyridin-3-ylethynyl)benzoyl]-(4-propan-2-yl-1,3-oxazol-2-yl)azanium
CID 155747565
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
CID 175216460
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 46953813
3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
CID 68795716
2-methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)benzoic acid
CID 120528927
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 85471072

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide?
The IUPAC name of 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide (CID 155436066) is 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide.
What is the SMILES notation for 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide?
The canonical SMILES for 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2noc3c2CCCC3)cc1C#Cc1cccnc1.
What is the InChIKey of 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide?
The InChIKey is DWMFSHYKVCOCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-15-8-10-18(13-17(15)11-9-16-5-4-12-23-14-16)22(26)24-21-19-6-2-3-7-20(19)27-25-21/h4-5,8,10,12-14H,2-3,6-7H2,1H3,(H,24,25,26).
What are the key properties of 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide?
4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide has a molecular weight of 357.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-pyridin-3-ylethynyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)benzamide is sourced from PubChem (CID 155436066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).