2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide

C21H24N2O2S — CID 4557239

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C21H24N2O2S/c1-13(2)15-8-7-9-16(14(3)4)20(15)23-19(24)12-26-21-22-17-10-5-6-11-18(17)25-21/h5-11,13-14H,12H2,1-4H3,(H,23,24)
InChIKeyIDOAYRMZCOCFKB-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.81
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 4557239) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID4557239
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C21H24N2O2S/c1-13(2)15-8-7-9-16(14(3)4)20(15)23-19(24)12-26-21-22-17-10-5-6-11-18(17)25-21/h5-11,13-14H,12H2,1-4H3,(H,23,24)
InChIKeyIDOAYRMZCOCFKB-UHFFFAOYSA-N
XLogP5.81
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 4557239) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is IDOAYRMZCOCFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-13(2)15-8-7-9-16(14(3)4)20(15)23-19(24)12-26-21-22-17-10-5-6-11-18(17)25-21/h5-11,13-14H,12H2,1-4H3,(H,23,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 368.50 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 4557239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).