5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide

C23H22N4O2S2 — CID 154645902

IUPAC5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc4scc(C(=O)NC5CCCCC5)c4c3)cc2s1
InChIInChI=1S/C23H22N4O2S2/c1-13(28)25-23-27-19-8-7-14(10-20(19)31-23)15-9-17-18(12-30-22(17)24-11-15)21(29)26-16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyMLIIYCUUNKYIIC-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.59
Rot. Bonds4

About 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide

5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide (PubChem CID 154645902) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide
PubChem CID154645902
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc4scc(C(=O)NC5CCCCC5)c4c3)cc2s1
InChIInChI=1S/C23H22N4O2S2/c1-13(28)25-23-27-19-8-7-14(10-20(19)31-23)15-9-17-18(12-30-22(17)24-11-15)21(29)26-16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyMLIIYCUUNKYIIC-UHFFFAOYSA-N
XLogP5.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide (CID 154645902) is 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide is CC(=O)Nc1nc2ccc(-c3cnc4scc(C(=O)NC5CCCCC5)c4c3)cc2s1.
What is the InChIKey of 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide?
The InChIKey is MLIIYCUUNKYIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-13(28)25-23-27-19-8-7-14(10-20(19)31-23)15-9-17-18(12-30-22(17)24-11-15)21(29)26-16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H,26,29)(H,25,27,28).
What are the key properties of 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide?
5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexylthieno[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 154645902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).