[2-oxo-2-[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]ethyl] acetate

C30H38N6O6S2 — CID 54596662

IUPAC[2-oxo-2-[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]ethyl] acetate
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)COC(C)=O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C30H38N6O6S2/c1-3-4-22-18-32-29(33-19-22)35-12-9-25(10-13-35)42-30-34-26-6-5-24(17-27(26)43-30)23-7-14-36(15-8-23)44(39,40)16-11-31-28(38)20-41-21(2)37/h5-7,17-19,25H,3-4,8-16,20H2,1-2H3,(H,31,38)
InChIKeyCXOSBUPDELYBEB-UHFFFAOYSA-N
MW642.80 g/mol
LogP3.18
Rot. Bonds12

About [2-oxo-2-[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]ethyl] acetate

[2-oxo-2-[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]ethyl] acetate (PubChem CID 54596662) has the molecular formula C30H38N6O6S2 and a molecular weight of 642.80 g/mol. Its IUPAC name is [2-oxo-2-[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]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[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]ethyl] acetate
PubChem CID54596662
Molecular FormulaC30H38N6O6S2
Molecular Weight642.80 g/mol
Exact Mass642.23
IUPAC Name[2-oxo-2-[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]ethyl] acetate
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)COC(C)=O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C30H38N6O6S2/c1-3-4-22-18-32-29(33-19-22)35-12-9-25(10-13-35)42-30-34-26-6-5-24(17-27(26)43-30)23-7-14-36(15-8-23)44(39,40)16-11-31-28(38)20-41-21(2)37/h5-7,17-19,25H,3-4,8-16,20H2,1-2H3,(H,31,38)
InChIKeyCXOSBUPDELYBEB-UHFFFAOYSA-N
XLogP3.18
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-oxo-2-[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]ethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[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]ethyl] acetate?
The IUPAC name of [2-oxo-2-[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]ethyl] acetate (CID 54596662) is [2-oxo-2-[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]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[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]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[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]ethyl] acetate is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCNC(=O)COC(C)=O)CC5)cc4s3)CC2)nc1.
What is the InChIKey of [2-oxo-2-[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]ethyl] acetate?
The InChIKey is CXOSBUPDELYBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6S2/c1-3-4-22-18-32-29(33-19-22)35-12-9-25(10-13-35)42-30-34-26-6-5-24(17-27(26)43-30)23-7-14-36(15-8-23)44(39,40)16-11-31-28(38)20-41-21(2)37/h5-7,17-19,25H,3-4,8-16,20H2,1-2H3,(H,31,38).
What are the key properties of [2-oxo-2-[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]ethyl] acetate?
[2-oxo-2-[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]ethyl] acetate has a molecular weight of 642.80 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[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]ethyl] acetate is sourced from PubChem (CID 54596662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).