5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide

C22H21N5O2S2 — CID 154645900

IUPAC5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1
InChIInChI=1S/C22H21N5O2S2/c1-12(28)24-22-26-17-8-7-13(10-18(17)30-22)14-9-16-19(27-31-21(16)23-11-14)20(29)25-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyPQWZQWDYOJKSQC-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.99
Rot. Bonds4

About 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide

5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 154645900) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
PubChem CID154645900
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1
InChIInChI=1S/C22H21N5O2S2/c1-12(28)24-22-26-17-8-7-13(10-18(17)30-22)14-9-16-19(27-31-21(16)23-11-14)20(29)25-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyPQWZQWDYOJKSQC-UHFFFAOYSA-N
XLogP4.99
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide (CID 154645900) is 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide is CC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1.
What is the InChIKey of 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is PQWZQWDYOJKSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-12(28)24-22-26-17-8-7-13(10-18(17)30-22)14-9-16-19(27-31-21(16)23-11-14)20(29)25-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,25,29)(H,24,26,28).
What are the key properties of 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamido-1,3-benzothiazol-6-yl)-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 154645900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).