10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide

C29H40N2O2S — CID 22633575

IUPAC10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C29H40N2O2S/c1-21(2)23-15-14-16-24(22(3)4)28(23)31-27(32)19-10-8-6-5-7-9-13-20-34-29-30-25-17-11-12-18-26(25)33-29/h11-12,14-18,21-22H,5-10,13,19-20H2,1-4H3,(H,31,32)
InChIKeyLRDOHXSZCSCTAS-UHFFFAOYSA-N
MW480.72 g/mol
LogP8.93
Rot. Bonds14

About 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide

10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide (PubChem CID 22633575) has the molecular formula C29H40N2O2S and a molecular weight of 480.72 g/mol. Its IUPAC name is 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide.

Molecular Properties

Compound Name10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide
PubChem CID22633575
Molecular FormulaC29H40N2O2S
Molecular Weight480.72 g/mol
Exact Mass480.28
IUPAC Name10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C29H40N2O2S/c1-21(2)23-15-14-16-24(22(3)4)28(23)31-27(32)19-10-8-6-5-7-9-13-20-34-29-30-25-17-11-12-18-26(25)33-29/h11-12,14-18,21-22H,5-10,13,19-20H2,1-4H3,(H,31,32)
InChIKeyLRDOHXSZCSCTAS-UHFFFAOYSA-N
XLogP8.93
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 58.93
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 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide?
The IUPAC name of 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide (CID 22633575) is 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide.
What is the SMILES notation for 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide?
The canonical SMILES for 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCSc1nc2ccccc2o1.
What is the InChIKey of 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide?
The InChIKey is LRDOHXSZCSCTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2S/c1-21(2)23-15-14-16-24(22(3)4)28(23)31-27(32)19-10-8-6-5-7-9-13-20-34-29-30-25-17-11-12-18-26(25)33-29/h11-12,14-18,21-22H,5-10,13,19-20H2,1-4H3,(H,31,32).
What are the key properties of 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide?
10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide has a molecular weight of 480.72 g/mol, XLogP of 8.93, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide is sourced from PubChem (CID 22633575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).