ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate

C28H36N2O4S — CID 22666115

IUPACethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)oc12
InChIInChI=1S/C28H36N2O4S/c1-6-33-27(32)22-14-11-15-23-26(22)34-28(29-23)35-17-9-7-8-16-24(31)30-25-20(18(2)3)12-10-13-21(25)19(4)5/h10-15,18-19H,6-9,16-17H2,1-5H3,(H,30,31)
InChIKeyOWGQBHKMBATISE-UHFFFAOYSA-N
MW496.67 g/mol
LogP7.54
Rot. Bonds12

About ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate

ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate (PubChem CID 22666115) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
PubChem CID22666115
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Nameethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)oc12
InChIInChI=1S/C28H36N2O4S/c1-6-33-27(32)22-14-11-15-23-26(22)34-28(29-23)35-17-9-7-8-16-24(31)30-25-20(18(2)3)12-10-13-21(25)19(4)5/h10-15,18-19H,6-9,16-17H2,1-5H3,(H,30,31)
InChIKeyOWGQBHKMBATISE-UHFFFAOYSA-N
XLogP7.54
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate with MolForge

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide
CID 22666098
N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide
CID 22666135
methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
CID 22592073
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
CID 19002325
6-amino-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 22633579
2-(7-ethoxycarbonyl-1,3-benzoxazol-2-yl)-2-hydroxyacetic acid
CID 118814574
N-(2-methyl-6-propan-2-ylphenyl)decanamide
CID 3411920
6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 54353381
(Z)-N-[2,6-di(propan-2-yl)phenyl]nonadec-10-enamide
CID 71684537
4-hydroxy-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 79019177
6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide
CID 69278120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate?
The IUPAC name of ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate (CID 22666115) is ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate is CCOC(=O)c1cccc2nc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)oc12.
What is the InChIKey of ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate?
The InChIKey is OWGQBHKMBATISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-6-33-27(32)22-14-11-15-23-26(22)34-28(29-23)35-17-9-7-8-16-24(31)30-25-20(18(2)3)12-10-13-21(25)19(4)5/h10-15,18-19H,6-9,16-17H2,1-5H3,(H,30,31).
What are the key properties of ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate?
ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate has a molecular weight of 496.67 g/mol, XLogP of 7.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 22666115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).