15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide

C34H50N2O2S — CID 22633521

IUPAC15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C34H50N2O2S/c1-26(2)28-20-19-21-29(27(3)4)33(28)36-32(37)24-15-13-11-9-7-5-6-8-10-12-14-18-25-39-34-35-30-22-16-17-23-31(30)38-34/h16-17,19-23,26-27H,5-15,18,24-25H2,1-4H3,(H,36,37)
InChIKeyRZZGKCSGKFIGCY-UHFFFAOYSA-N
MW550.85 g/mol
LogP10.88
Rot. Bonds19

About 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide

15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide (PubChem CID 22633521) has the molecular formula C34H50N2O2S and a molecular weight of 550.85 g/mol. Its IUPAC name is 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide.

Molecular Properties

Compound Name15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide
PubChem CID22633521
Molecular FormulaC34H50N2O2S
Molecular Weight550.85 g/mol
Exact Mass550.36
IUPAC Name15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C34H50N2O2S/c1-26(2)28-20-19-21-29(27(3)4)33(28)36-32(37)24-15-13-11-9-7-5-6-8-10-12-14-18-25-39-34-35-30-22-16-17-23-31(30)38-34/h16-17,19-23,26-27H,5-15,18,24-25H2,1-4H3,(H,36,37)
InChIKeyRZZGKCSGKFIGCY-UHFFFAOYSA-N
XLogP10.88
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide?
The IUPAC name of 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide (CID 22633521) is 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide.
What is the SMILES notation for 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide?
The canonical SMILES for 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCCCCCCSc1nc2ccccc2o1.
What is the InChIKey of 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide?
The InChIKey is RZZGKCSGKFIGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O2S/c1-26(2)28-20-19-21-29(27(3)4)33(28)36-32(37)24-15-13-11-9-7-5-6-8-10-12-14-18-25-39-34-35-30-22-16-17-23-31(30)38-34/h16-17,19-23,26-27H,5-15,18,24-25H2,1-4H3,(H,36,37).
What are the key properties of 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide?
15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide has a molecular weight of 550.85 g/mol, XLogP of 10.88, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide is sourced from PubChem (CID 22633521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).