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

C29H42N6O4S2 — CID 71275410

IUPAC2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(N5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C29H42N6O4S2/c1-4-6-22-20-30-27(31-21-22)34-12-9-24(10-13-34)39-28-32-25-8-7-23(19-26(25)40-28)33-14-16-35(17-15-33)41(37,38)18-5-11-29(2,3)36/h7-8,19-21,24,36H,4-6,9-18H2,1-3H3
InChIKeyQWIYTTUVTCDGJT-UHFFFAOYSA-N
MW602.83 g/mol
LogP4.09
Rot. Bonds11

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

2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol (PubChem CID 71275410) has the molecular formula C29H42N6O4S2 and a molecular weight of 602.83 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol
PubChem CID71275410
Molecular FormulaC29H42N6O4S2
Molecular Weight602.83 g/mol
Exact Mass602.27
IUPAC Name2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(N5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C29H42N6O4S2/c1-4-6-22-20-30-27(31-21-22)34-12-9-24(10-13-34)39-28-32-25-8-7-23(19-26(25)40-28)33-14-16-35(17-15-33)41(37,38)18-5-11-29(2,3)36/h7-8,19-21,24,36H,4-6,9-18H2,1-3H3
InChIKeyQWIYTTUVTCDGJT-UHFFFAOYSA-N
XLogP4.09
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol 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-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol?
The IUPAC name of 2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol (CID 71275410) is 2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol.
What is the SMILES notation for 2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol?
The canonical SMILES for 2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol is CCCc1cnc(N2CCC(Oc3nc4ccc(N5CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol?
The InChIKey is QWIYTTUVTCDGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O4S2/c1-4-6-22-20-30-27(31-21-22)34-12-9-24(10-13-34)39-28-32-25-8-7-23(19-26(25)40-28)33-14-16-35(17-15-33)41(37,38)18-5-11-29(2,3)36/h7-8,19-21,24,36H,4-6,9-18H2,1-3H3.
What are the key properties of 2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol?
2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol has a molecular weight of 602.83 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperazin-1-yl]sulfonylpentan-2-ol is sourced from PubChem (CID 71275410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).