[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] bis(2-trimethylsilylethyl) phosphate

C39H64N5O7PS2Si2 — CID 71269983

IUPAC[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] bis(2-trimethylsilylethyl) phosphate
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C39H64N5O7PS2Si2/c1-10-11-31-29-40-37(41-30-31)43-19-16-34(17-20-43)50-38-42-35-13-12-33(28-36(35)53-38)32-14-21-44(22-15-32)54(46,47)25-18-39(2,3)51-52(45,48-23-26-55(4,5)6)49-24-27-56(7,8)9/h12-14,28-30,34H,10-11,15-27H2,1-9H3
InChIKeyKMSDXYPXJBBVMN-UHFFFAOYSA-N
MW866.25 g/mol
LogP9.51
Rot. Bonds20

About [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] bis(2-trimethylsilylethyl) phosphate

[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] bis(2-trimethylsilylethyl) phosphate (PubChem CID 71269983) has the molecular formula C39H64N5O7PS2Si2 and a molecular weight of 866.25 g/mol. Its IUPAC name is [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] bis(2-trimethylsilylethyl) phosphate.

Molecular Properties

Compound Name[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] bis(2-trimethylsilylethyl) phosphate
PubChem CID71269983
Molecular FormulaC39H64N5O7PS2Si2
Molecular Weight866.25 g/mol
Exact Mass865.35
IUPAC Name[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] bis(2-trimethylsilylethyl) phosphate
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C39H64N5O7PS2Si2/c1-10-11-31-29-40-37(41-30-31)43-19-16-34(17-20-43)50-38-42-35-13-12-33(28-36(35)53-38)32-14-21-44(22-15-32)54(46,47)25-18-39(2,3)51-52(45,48-23-26-55(4,5)6)49-24-27-56(7,8)9/h12-14,28-30,34H,10-11,15-27H2,1-9H3
InChIKeyKMSDXYPXJBBVMN-UHFFFAOYSA-N
XLogP9.51
TPSA133.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.25
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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] bis(2-trimethylsilylethyl) phosphate?
The IUPAC name of [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] bis(2-trimethylsilylethyl) phosphate (CID 71269983) is [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] bis(2-trimethylsilylethyl) phosphate.
What is the SMILES notation for [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] bis(2-trimethylsilylethyl) phosphate?
The canonical SMILES for [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] bis(2-trimethylsilylethyl) phosphate is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCC(C)(C)OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C)CC5)cc4s3)CC2)nc1.
What is the InChIKey of [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] bis(2-trimethylsilylethyl) phosphate?
The InChIKey is KMSDXYPXJBBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N5O7PS2Si2/c1-10-11-31-29-40-37(41-30-31)43-19-16-34(17-20-43)50-38-42-35-13-12-33(28-36(35)53-38)32-14-21-44(22-15-32)54(46,47)25-18-39(2,3)51-52(45,48-23-26-55(4,5)6)49-24-27-56(7,8)9/h12-14,28-30,34H,10-11,15-27H2,1-9H3.
What are the key properties of [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] bis(2-trimethylsilylethyl) phosphate?
[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] bis(2-trimethylsilylethyl) phosphate has a molecular weight of 866.25 g/mol, XLogP of 9.51, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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] bis(2-trimethylsilylethyl) phosphate is sourced from PubChem (CID 71269983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).