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

C28H35N5O5S2 — CID 67465677

IUPAC4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C28H35N5O5S2/c1-2-4-20-18-29-27(30-19-20)32-12-10-23(11-13-32)38-28-31-24-7-6-22(17-25(24)39-28)21-8-14-33(15-9-21)40(36,37)16-3-5-26(34)35/h6-8,17-19,23H,2-5,9-16H2,1H3,(H,34,35)
InChIKeyYLUHZQGWKSYKCF-UHFFFAOYSA-N
MW585.75 g/mol
LogP4.37
Rot. Bonds11

About 4-[[4-[2-[1-(5-propylpyrimidin-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-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid (PubChem CID 67465677) has the molecular formula C28H35N5O5S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 4-[[4-[2-[1-(5-propylpyrimidin-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-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid
PubChem CID67465677
Molecular FormulaC28H35N5O5S2
Molecular Weight585.75 g/mol
Exact Mass585.21
IUPAC Name4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C28H35N5O5S2/c1-2-4-20-18-29-27(30-19-20)32-12-10-23(11-13-32)38-28-31-24-7-6-22(17-25(24)39-28)21-8-14-33(15-9-21)40(36,37)16-3-5-26(34)35/h6-8,17-19,23H,2-5,9-16H2,1H3,(H,34,35)
InChIKeyYLUHZQGWKSYKCF-UHFFFAOYSA-N
XLogP4.37
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.75
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[2-[1-(5-propylpyrimidin-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-propylpyrimidin-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-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid (CID 67465677) is 4-[[4-[2-[1-(5-propylpyrimidin-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-propylpyrimidin-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-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(=O)O)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoic acid?
The InChIKey is YLUHZQGWKSYKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S2/c1-2-4-20-18-29-27(30-19-20)32-12-10-23(11-13-32)38-28-31-24-7-6-22(17-25(24)39-28)21-8-14-33(15-9-21)40(36,37)16-3-5-26(34)35/h6-8,17-19,23H,2-5,9-16H2,1H3,(H,34,35).
What are the key properties of 4-[[4-[2-[1-(5-propylpyrimidin-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-propylpyrimidin-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 585.75 g/mol, XLogP of 4.37, 11 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-propylpyrimidin-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 67465677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).