2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide

C26H29N5O3S — CID 10413315

IUPAC2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5cccnc45)CC3)ccc2s1
InChIInChI=1S/C26H29N5O3S/c1-18-28-23-14-21(7-8-24(23)35-18)34-17-20(32)15-30-10-12-31(13-11-30)16-25(33)29-22-6-2-4-19-5-3-9-27-26(19)22/h2-9,14,20,32H,10-13,15-17H2,1H3,(H,29,33)/t20-/m1/s1
InChIKeyVGAYGVMURZZZPI-HXUWFJFHSA-N
MW491.62 g/mol
LogP3.15
Rot. Bonds8

About 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide

2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide (PubChem CID 10413315) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide
PubChem CID10413315
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5cccnc45)CC3)ccc2s1
InChIInChI=1S/C26H29N5O3S/c1-18-28-23-14-21(7-8-24(23)35-18)34-17-20(32)15-30-10-12-31(13-11-30)16-25(33)29-22-6-2-4-19-5-3-9-27-26(19)22/h2-9,14,20,32H,10-13,15-17H2,1H3,(H,29,33)/t20-/m1/s1
InChIKeyVGAYGVMURZZZPI-HXUWFJFHSA-N
XLogP3.15
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide 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-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide?
The IUPAC name of 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide (CID 10413315) is 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide.
What is the SMILES notation for 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide?
The canonical SMILES for 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide is Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5cccnc45)CC3)ccc2s1.
What is the InChIKey of 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide?
The InChIKey is VGAYGVMURZZZPI-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-18-28-23-14-21(7-8-24(23)35-18)34-17-20(32)15-30-10-12-31(13-11-30)16-25(33)29-22-6-2-4-19-5-3-9-27-26(19)22/h2-9,14,20,32H,10-13,15-17H2,1H3,(H,29,33)/t20-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide?
2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide has a molecular weight of 491.62 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-quinolin-8-ylacetamide is sourced from PubChem (CID 10413315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).