[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate

C32H42N6O6S2 — CID 71275398

IUPAC[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)C(C)(C)OC(C)=O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C32H42N6O6S2/c1-5-6-23-20-34-30(35-21-23)37-14-11-26(12-15-37)43-31-36-27-8-7-25(19-28(27)45-31)24-9-16-38(17-10-24)46(41,42)18-13-33-29(40)32(3,4)44-22(2)39/h7-9,19-21,26H,5-6,10-18H2,1-4H3,(H,33,40)
InChIKeyTYHDFGYSPGLXBI-UHFFFAOYSA-N
MW670.86 g/mol
LogP3.96
Rot. Bonds12

About [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate

[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate (PubChem CID 71275398) has the molecular formula C32H42N6O6S2 and a molecular weight of 670.86 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate
PubChem CID71275398
Molecular FormulaC32H42N6O6S2
Molecular Weight670.86 g/mol
Exact Mass670.26
IUPAC Name[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)C(C)(C)OC(C)=O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C32H42N6O6S2/c1-5-6-23-20-34-30(35-21-23)37-14-11-26(12-15-37)43-31-36-27-8-7-25(19-28(27)45-31)24-9-16-38(17-10-24)46(41,42)18-13-33-29(40)32(3,4)44-22(2)39/h7-9,19-21,26H,5-6,10-18H2,1-4H3,(H,33,40)
InChIKeyTYHDFGYSPGLXBI-UHFFFAOYSA-N
XLogP3.96
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate (CID 71275398) is [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)C(C)(C)OC(C)=O)CC5)cc4s3)CC2)nc1.
What is the InChIKey of [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate?
The InChIKey is TYHDFGYSPGLXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O6S2/c1-5-6-23-20-34-30(35-21-23)37-14-11-26(12-15-37)43-31-36-27-8-7-25(19-28(27)45-31)24-9-16-38(17-10-24)46(41,42)18-13-33-29(40)32(3,4)44-22(2)39/h7-9,19-21,26H,5-6,10-18H2,1-4H3,(H,33,40).
What are the key properties of [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate?
[2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate has a molecular weight of 670.86 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-1-[2-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethylamino]propan-2-yl] acetate is sourced from PubChem (CID 71275398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).