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

C25H33N5O4S2 — CID 71275535

IUPAC3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol
SMILESCc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C25H33N5O4S2/c1-18-16-26-24(27-17-18)29-9-7-21(8-10-29)34-25-28-22-4-3-20(15-23(22)35-25)19-5-11-30(12-6-19)36(32,33)14-2-13-31/h3-4,15-17,19,21,31H,2,5-14H2,1H3
InChIKeyRXSGSUXGJZWWEG-UHFFFAOYSA-N
MW531.70 g/mol
LogP3.33
Rot. Bonds8

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

3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol (PubChem CID 71275535) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol
PubChem CID71275535
Molecular FormulaC25H33N5O4S2
Molecular Weight531.70 g/mol
Exact Mass531.20
IUPAC Name3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol
SMILESCc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C25H33N5O4S2/c1-18-16-26-24(27-17-18)29-9-7-21(8-10-29)34-25-28-22-4-3-20(15-23(22)35-25)19-5-11-30(12-6-19)36(32,33)14-2-13-31/h3-4,15-17,19,21,31H,2,5-14H2,1H3
InChIKeyRXSGSUXGJZWWEG-UHFFFAOYSA-N
XLogP3.33
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-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 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?
The IUPAC name of 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol (CID 71275535) is 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol is Cc1cnc(N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCO)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?
The InChIKey is RXSGSUXGJZWWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S2/c1-18-16-26-24(27-17-18)29-9-7-21(8-10-29)34-25-28-22-4-3-20(15-23(22)35-25)19-5-11-30(12-6-19)36(32,33)14-2-13-31/h3-4,15-17,19,21,31H,2,5-14H2,1H3.
What are the key properties of 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol?
3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol has a molecular weight of 531.70 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidin-1-yl]sulfonylpropan-1-ol is sourced from PubChem (CID 71275535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).