2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol

C27H37N5O4S2 — CID 71275578

IUPAC2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol
SMILESCc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C27H37N5O4S2/c1-19-17-28-25(29-18-19)31-11-8-22(9-12-31)36-26-30-23-5-4-21(16-24(23)37-26)20-6-13-32(14-7-20)38(34,35)15-10-27(2,3)33/h4-5,16-18,20,22,33H,6-15H2,1-3H3
InChIKeyFZXAIFHCGYFIKO-UHFFFAOYSA-N
MW559.76 g/mol
LogP4.11
Rot. Bonds8

About 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol

2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol (PubChem CID 71275578) has the molecular formula C27H37N5O4S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol
PubChem CID71275578
Molecular FormulaC27H37N5O4S2
Molecular Weight559.76 g/mol
Exact Mass559.23
IUPAC Name2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol
SMILESCc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C27H37N5O4S2/c1-19-17-28-25(29-18-19)31-11-8-22(9-12-31)36-26-30-23-5-4-21(16-24(23)37-26)20-6-13-32(14-7-20)38(34,35)15-10-27(2,3)33/h4-5,16-18,20,22,33H,6-15H2,1-3H3
InChIKeyFZXAIFHCGYFIKO-UHFFFAOYSA-N
XLogP4.11
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol?
The IUPAC name of 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol (CID 71275578) is 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol.
What is the SMILES notation for 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol?
The canonical SMILES for 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol is Cc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol?
The InChIKey is FZXAIFHCGYFIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S2/c1-19-17-28-25(29-18-19)31-11-8-22(9-12-31)36-26-30-23-5-4-21(16-24(23)37-26)20-6-13-32(14-7-20)38(34,35)15-10-27(2,3)33/h4-5,16-18,20,22,33H,6-15H2,1-3H3.
What are the key properties of 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol?
2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol has a molecular weight of 559.76 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylbutan-2-ol is sourced from PubChem (CID 71275578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).