cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate

C23H25N3O3S — CID 155530191

IUPACcyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate
SMILESCC(=O)Nc1nc2ccc(-c3cnc(C)c(CC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C23H25N3O3S/c1-14-17(12-22(28)29-19-6-4-3-5-7-19)10-18(13-24-14)16-8-9-20-21(11-16)30-23(26-20)25-15(2)27/h8-11,13,19H,3-7,12H2,1-2H3,(H,25,26,27)
InChIKeyWLAXMYKSWGIJKU-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.04
Rot. Bonds5

About cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate

cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate (PubChem CID 155530191) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate
PubChem CID155530191
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Namecyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate
SMILESCC(=O)Nc1nc2ccc(-c3cnc(C)c(CC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C23H25N3O3S/c1-14-17(12-22(28)29-19-6-4-3-5-7-19)10-18(13-24-14)16-8-9-20-21(11-16)30-23(26-20)25-15(2)27/h8-11,13,19H,3-7,12H2,1-2H3,(H,25,26,27)
InChIKeyWLAXMYKSWGIJKU-UHFFFAOYSA-N
XLogP5.04
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate?
The IUPAC name of cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate (CID 155530191) is cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate is CC(=O)Nc1nc2ccc(-c3cnc(C)c(CC(=O)OC4CCCCC4)c3)cc2s1.
What is the InChIKey of cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate?
The InChIKey is WLAXMYKSWGIJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-14-17(12-22(28)29-19-6-4-3-5-7-19)10-18(13-24-14)16-8-9-20-21(11-16)30-23(26-20)25-15(2)27/h8-11,13,19H,3-7,12H2,1-2H3,(H,25,26,27).
What are the key properties of cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate?
cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate has a molecular weight of 423.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 155530191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).