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

C28H39N5O4S2 — CID 71275577

IUPAC2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol
SMILESCc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C28H39N5O4S2/c1-20-18-29-26(30-19-20)32-12-9-23(10-13-32)37-27-31-24-6-5-22(17-25(24)38-27)21-7-14-33(15-8-21)39(35,36)16-4-11-28(2,3)34/h5-6,17-19,21,23,34H,4,7-16H2,1-3H3
InChIKeyRKYPPZMZBFUZKS-UHFFFAOYSA-N
MW573.79 g/mol
LogP4.50
Rot. Bonds9

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

2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol (PubChem CID 71275577) has the molecular formula C28H39N5O4S2 and a molecular weight of 573.79 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol
PubChem CID71275577
Molecular FormulaC28H39N5O4S2
Molecular Weight573.79 g/mol
Exact Mass573.24
IUPAC Name2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol
SMILESCc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C28H39N5O4S2/c1-20-18-29-26(30-19-20)32-12-9-23(10-13-32)37-27-31-24-6-5-22(17-25(24)38-27)21-7-14-33(15-8-21)39(35,36)16-4-11-28(2,3)34/h5-6,17-19,21,23,34H,4,7-16H2,1-3H3
InChIKeyRKYPPZMZBFUZKS-UHFFFAOYSA-N
XLogP4.50
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.79
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol?
The IUPAC name of 2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol (CID 71275577) is 2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol.
What is the SMILES notation for 2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol?
The canonical SMILES for 2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol is Cc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol?
The InChIKey is RKYPPZMZBFUZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4S2/c1-20-18-29-26(30-19-20)32-12-9-23(10-13-32)37-27-31-24-6-5-22(17-25(24)38-27)21-7-14-33(15-8-21)39(35,36)16-4-11-28(2,3)34/h5-6,17-19,21,23,34H,4,7-16H2,1-3H3.
What are the key properties of 2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol?
2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol has a molecular weight of 573.79 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpentan-2-ol is sourced from PubChem (CID 71275577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).