2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

C21H23N3O2S — CID 9006404

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C21H23N3O2S/c1-15-10-12-24(13-11-15)17-8-6-16(7-9-17)22-20(25)14-27-21-23-18-4-2-3-5-19(18)26-21/h2-9,15H,10-14H2,1H3,(H,22,25)
InChIKeyJAMCIZHIRWEWLO-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.79
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (PubChem CID 9006404) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
PubChem CID9006404
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
SMILESCC1CCN(c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C21H23N3O2S/c1-15-10-12-24(13-11-15)17-8-6-16(7-9-17)22-20(25)14-27-21-23-18-4-2-3-5-19(18)26-21/h2-9,15H,10-14H2,1H3,(H,22,25)
InChIKeyJAMCIZHIRWEWLO-UHFFFAOYSA-N
XLogP4.79
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3173793
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 26918025
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1140841
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809840
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
CID 4603295
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 23799347
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide
CID 5299506
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 890231
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 17447356

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide (CID 9006404) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is CC1CCN(c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
The InChIKey is JAMCIZHIRWEWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-10-12-24(13-11-15)17-8-6-16(7-9-17)22-20(25)14-27-21-23-18-4-2-3-5-19(18)26-21/h2-9,15H,10-14H2,1H3,(H,22,25).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 9006404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).