4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid

C33H43N5O7S2 — CID 54596734

IUPAC4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)OC(=O)CCC(=O)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C33H43N5O7S2/c1-4-5-23-21-34-31(35-22-23)37-15-12-26(13-16-37)44-32-36-27-7-6-25(20-28(27)46-32)24-10-17-38(18-11-24)47(42,43)19-14-33(2,3)45-30(41)9-8-29(39)40/h6-7,10,20-22,26H,4-5,8-9,11-19H2,1-3H3,(H,39,40)
InChIKeySQKCBKZVYVNFEK-UHFFFAOYSA-N
MW685.87 g/mol
LogP5.08
Rot. Bonds14

About 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid

4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 54596734) has the molecular formula C33H43N5O7S2 and a molecular weight of 685.87 g/mol. Its IUPAC name is 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid
PubChem CID54596734
Molecular FormulaC33H43N5O7S2
Molecular Weight685.87 g/mol
Exact Mass685.26
IUPAC Name4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)OC(=O)CCC(=O)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C33H43N5O7S2/c1-4-5-23-21-34-31(35-22-23)37-15-12-26(13-16-37)44-32-36-27-7-6-25(20-28(27)46-32)24-10-17-38(18-11-24)47(42,43)19-14-33(2,3)45-30(41)9-8-29(39)40/h6-7,10,20-22,26H,4-5,8-9,11-19H2,1-3H3,(H,39,40)
InChIKeySQKCBKZVYVNFEK-UHFFFAOYSA-N
XLogP5.08
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid (CID 54596734) is 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)OC(=O)CCC(=O)O)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is SQKCBKZVYVNFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O7S2/c1-4-5-23-21-34-31(35-22-23)37-15-12-26(13-16-37)44-32-36-27-7-6-25(20-28(27)46-32)24-10-17-38(18-11-24)47(42,43)19-14-33(2,3)45-30(41)9-8-29(39)40/h6-7,10,20-22,26H,4-5,8-9,11-19H2,1-3H3,(H,39,40).
What are the key properties of 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid?
4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 685.87 g/mol, XLogP of 5.08, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-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]butan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 54596734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).