7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide

C26H34N2O2S — CID 22633528

IUPAC7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C26H34N2O2S/c1-18(2)20-12-11-13-21(19(3)4)25(20)28-24(29)16-7-5-6-10-17-31-26-27-22-14-8-9-15-23(22)30-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,28,29)
InChIKeyNVIFQOVKIUPKIM-UHFFFAOYSA-N
MW438.64 g/mol
LogP7.76
Rot. Bonds11

About 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide

7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide (PubChem CID 22633528) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide.

Molecular Properties

Compound Name7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
PubChem CID22633528
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C26H34N2O2S/c1-18(2)20-12-11-13-21(19(3)4)25(20)28-24(29)16-7-5-6-10-17-31-26-27-22-14-8-9-15-23(22)30-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,28,29)
InChIKeyNVIFQOVKIUPKIM-UHFFFAOYSA-N
XLogP7.76
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 57.76
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 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
The IUPAC name of 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide (CID 22633528) is 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide.
What is the SMILES notation for 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
The canonical SMILES for 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2o1.
What is the InChIKey of 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
The InChIKey is NVIFQOVKIUPKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-18(2)20-12-11-13-21(19(3)4)25(20)28-24(29)16-7-5-6-10-17-31-26-27-22-14-8-9-15-23(22)30-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,28,29).
What are the key properties of 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide?
7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide has a molecular weight of 438.64 g/mol, XLogP of 7.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]heptanamide is sourced from PubChem (CID 22633528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).