6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C24H28N2O5S — CID 121270670

IUPAC6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1cnc(-c2ccco2)s1)C(C)C
InChIInChI=1S/C24H28N2O5S/c1-17(2)26(24(29)21-15-25-23(32-21)20-11-8-14-31-20)16-18-9-5-6-10-19(18)30-13-7-3-4-12-22(27)28/h5-6,8-11,14-15,17H,3-4,7,12-13,16H2,1-2H3,(H,27,28)/i16D2
InChIKeyRJHPZIJJHGQCPY-BPPAMHLBSA-N
MW458.58 g/mol
LogP5.48
Rot. Bonds12

About 6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 121270670) has the molecular formula C24H28N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID121270670
Molecular FormulaC24H28N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.18
IUPAC Name6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1cnc(-c2ccco2)s1)C(C)C
InChIInChI=1S/C24H28N2O5S/c1-17(2)26(24(29)21-15-25-23(32-21)20-11-8-14-31-20)16-18-9-5-6-10-19(18)30-13-7-3-4-12-22(27)28/h5-6,8-11,14-15,17H,3-4,7,12-13,16H2,1-2H3,(H,27,28)/i16D2
InChIKeyRJHPZIJJHGQCPY-BPPAMHLBSA-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 ≤ 500458.58
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-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 121270670) is 6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1cnc(-c2ccco2)s1)C(C)C.
What is the InChIKey of 6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is RJHPZIJJHGQCPY-BPPAMHLBSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-17(2)26(24(29)21-15-25-23(32-21)20-11-8-14-31-20)16-18-9-5-6-10-19(18)30-13-7-3-4-12-22(27)28/h5-6,8-11,14-15,17H,3-4,7,12-13,16H2,1-2H3,(H,27,28)/i16D2.
What are the key properties of 6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 458.58 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-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).