6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid

C24H28N2O5S — CID 121270262

IUPAC6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1csnc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C24H28N2O5S/c1-17(2)26(24(29)19-11-9-18(10-12-19)21-7-6-14-30-21)15-20-16-32-25-23(20)31-13-5-3-4-8-22(27)28/h6-7,9-12,14,16-17H,3-5,8,13,15H2,1-2H3,(H,27,28)/i17D
InChIKeyRAXOXQDXPCBSKD-OKWSDYJOSA-N
MW457.57 g/mol
LogP5.48
Rot. Bonds12

About 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid

6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid (PubChem CID 121270262) has the molecular formula C24H28N2O5S and a molecular weight of 457.57 g/mol. Its IUPAC name is 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid
PubChem CID121270262
Molecular FormulaC24H28N2O5S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1csnc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C24H28N2O5S/c1-17(2)26(24(29)19-11-9-18(10-12-19)21-7-6-14-30-21)15-20-16-32-25-23(20)31-13-5-3-4-8-22(27)28/h6-7,9-12,14,16-17H,3-5,8,13,15H2,1-2H3,(H,27,28)/i17D
InChIKeyRAXOXQDXPCBSKD-OKWSDYJOSA-N
XLogP5.48
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid?
The IUPAC name of 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid (CID 121270262) is 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid.
What is the SMILES notation for 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid?
The canonical SMILES for 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid is [2H]C(C)(C)N(Cc1csnc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid?
The InChIKey is RAXOXQDXPCBSKD-OKWSDYJOSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-17(2)26(24(29)19-11-9-18(10-12-19)21-7-6-14-30-21)15-20-16-32-25-23(20)31-13-5-3-4-8-22(27)28/h6-7,9-12,14,16-17H,3-5,8,13,15H2,1-2H3,(H,27,28)/i17D.
What are the key properties of 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid?
6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid has a molecular weight of 457.57 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid is sourced from PubChem (CID 121270262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).