4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

C24H26FN3O5S2 — CID 167475387

IUPAC4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)cn2)n1
InChIInChI=1S/C24H26FN3O5S2/c1-24(2)8-6-14(7-9-24)15-4-5-18(26-12-15)22-27-21(13-34-22)35(31,32)28-19-11-17(25)16(23(29)30)10-20(19)33-3/h4-5,10-14,28H,6-9H2,1-3H3,(H,29,30)
InChIKeyFKPPSGPGOMNAQS-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.54
Rot. Bonds7

About 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475387) has the molecular formula C24H26FN3O5S2 and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
PubChem CID167475387
Molecular FormulaC24H26FN3O5S2
Molecular Weight519.62 g/mol
Exact Mass519.13
IUPAC Name4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)cn2)n1
InChIInChI=1S/C24H26FN3O5S2/c1-24(2)8-6-14(7-9-24)15-4-5-18(26-12-15)22-27-21(13-34-22)35(31,32)28-19-11-17(25)16(23(29)30)10-20(19)33-3/h4-5,10-14,28H,6-9H2,1-3H3,(H,29,30)
InChIKeyFKPPSGPGOMNAQS-UHFFFAOYSA-N
XLogP5.54
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475387) is 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)cn2)n1.
What is the InChIKey of 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is FKPPSGPGOMNAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5S2/c1-24(2)8-6-14(7-9-24)15-4-5-18(26-12-15)22-27-21(13-34-22)35(31,32)28-19-11-17(25)16(23(29)30)10-20(19)33-3/h4-5,10-14,28H,6-9H2,1-3H3,(H,29,30).
What are the key properties of 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 519.62 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(4,4-dimethylcyclohexyl)-2-pyridinyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).