4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid

C26H31N5O5S2 — CID 71275576

IUPAC4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid
SMILESCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C26H31N5O5S2/c1-18-16-27-25(28-17-18)30-10-8-21(9-11-30)36-26-29-22-5-4-20(15-23(22)37-26)19-6-12-31(13-7-19)38(34,35)14-2-3-24(32)33/h4-6,15-17,21H,2-3,7-14H2,1H3,(H,32,33)
InChIKeyIRQYKWMJRAOJSS-UHFFFAOYSA-N
MW557.70 g/mol
LogP3.73
Rot. Bonds9

About 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid

4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid (PubChem CID 71275576) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid.

Molecular Properties

Compound Name4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid
PubChem CID71275576
Molecular FormulaC26H31N5O5S2
Molecular Weight557.70 g/mol
Exact Mass557.18
IUPAC Name4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid
SMILESCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C26H31N5O5S2/c1-18-16-27-25(28-17-18)30-10-8-21(9-11-30)36-26-29-22-5-4-20(15-23(22)37-26)19-6-12-31(13-7-19)38(34,35)14-2-3-24(32)33/h4-6,15-17,21H,2-3,7-14H2,1H3,(H,32,33)
InChIKeyIRQYKWMJRAOJSS-UHFFFAOYSA-N
XLogP3.73
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid?
The IUPAC name of 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid (CID 71275576) is 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid.
What is the SMILES notation for 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid?
The canonical SMILES for 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid is Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)O)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid?
The InChIKey is IRQYKWMJRAOJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-18-16-27-25(28-17-18)30-10-8-21(9-11-30)36-26-29-22-5-4-20(15-23(22)37-26)19-6-12-31(13-7-19)38(34,35)14-2-3-24(32)33/h4-6,15-17,21H,2-3,7-14H2,1H3,(H,32,33).
What are the key properties of 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid?
4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid has a molecular weight of 557.70 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid is sourced from PubChem (CID 71275576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).