6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide

C27H37N3O2S — CID 54446128

IUPAC6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(N(C)C)cc2o1
InChIInChI=1S/C27H37N3O2S/c1-18(2)21-11-10-12-22(19(3)4)26(21)29-25(31)13-8-7-9-16-33-27-28-23-15-14-20(30(5)6)17-24(23)32-27/h10-12,14-15,17-19H,7-9,13,16H2,1-6H3,(H,29,31)
InChIKeyWRQJQOHTCQETMU-UHFFFAOYSA-N
MW467.68 g/mol
LogP7.43
Rot. Bonds11

About 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide

6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide (PubChem CID 54446128) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide.

Molecular Properties

Compound Name6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide
PubChem CID54446128
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC Name6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(N(C)C)cc2o1
InChIInChI=1S/C27H37N3O2S/c1-18(2)21-11-10-12-22(19(3)4)26(21)29-25(31)13-8-7-9-16-33-27-28-23-15-14-20(30(5)6)17-24(23)32-27/h10-12,14-15,17-19H,7-9,13,16H2,1-6H3,(H,29,31)
InChIKeyWRQJQOHTCQETMU-UHFFFAOYSA-N
XLogP7.43
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The IUPAC name of 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide (CID 54446128) is 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide.
What is the SMILES notation for 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The canonical SMILES for 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(N(C)C)cc2o1.
What is the InChIKey of 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The InChIKey is WRQJQOHTCQETMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-18(2)21-11-10-12-22(19(3)4)26(21)29-25(31)13-8-7-9-16-33-27-28-23-15-14-20(30(5)6)17-24(23)32-27/h10-12,14-15,17-19H,7-9,13,16H2,1-6H3,(H,29,31).
What are the key properties of 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide has a molecular weight of 467.68 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide is sourced from PubChem (CID 54446128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).