4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid

C24H24N4O3S — CID 70978831

IUPAC4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid
SMILESCc1nc(NC(C)c2cccc(OCCCC(=O)O)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H24N4O3S/c1-15(17-5-3-6-19(11-17)31-10-4-7-24(29)30)26-23-13-21(27-16(2)28-23)18-8-9-20-22(12-18)32-14-25-20/h3,5-6,8-9,11-15H,4,7,10H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyPYWPTMRWZYRLOA-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.48
Rot. Bonds9

About 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid

4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid (PubChem CID 70978831) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid
PubChem CID70978831
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid
SMILESCc1nc(NC(C)c2cccc(OCCCC(=O)O)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H24N4O3S/c1-15(17-5-3-6-19(11-17)31-10-4-7-24(29)30)26-23-13-21(27-16(2)28-23)18-8-9-20-22(12-18)32-14-25-20/h3,5-6,8-9,11-15H,4,7,10H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyPYWPTMRWZYRLOA-UHFFFAOYSA-N
XLogP5.48
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid (CID 70978831) is 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid is Cc1nc(NC(C)c2cccc(OCCCC(=O)O)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid?
The InChIKey is PYWPTMRWZYRLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15(17-5-3-6-19(11-17)31-10-4-7-24(29)30)26-23-13-21(27-16(2)28-23)18-8-9-20-22(12-18)32-14-25-20/h3,5-6,8-9,11-15H,4,7,10H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid?
4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid has a molecular weight of 448.55 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 70978831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).