5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C22H22FN7O2S — CID 138507339

IUPAC5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(N4CCOCC4)nc3cc2F)n1
InChIInChI=1S/C22H22FN7O2S/c1-13(2)30-12-24-28-20(30)16-4-3-5-19(25-16)27-21(31)14-10-18-17(11-15(14)23)26-22(33-18)29-6-8-32-9-7-29/h3-5,10-13H,6-9H2,1-2H3,(H,25,27,31)
InChIKeyLOPBZHIPAIQMHH-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.76
Rot. Bonds5

About 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 138507339) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID138507339
Molecular FormulaC22H22FN7O2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC Name5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(N4CCOCC4)nc3cc2F)n1
InChIInChI=1S/C22H22FN7O2S/c1-13(2)30-12-24-28-20(30)16-4-3-5-19(25-16)27-21(31)14-10-18-17(11-15(14)23)26-22(33-18)29-6-8-32-9-7-29/h3-5,10-13H,6-9H2,1-2H3,(H,25,27,31)
InChIKeyLOPBZHIPAIQMHH-UHFFFAOYSA-N
XLogP3.76
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 138507339) is 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3sc(N4CCOCC4)nc3cc2F)n1.
What is the InChIKey of 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is LOPBZHIPAIQMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-13(2)30-12-24-28-20(30)16-4-3-5-19(25-16)27-21(31)14-10-18-17(11-15(14)23)26-22(33-18)29-6-8-32-9-7-29/h3-5,10-13H,6-9H2,1-2H3,(H,25,27,31).
What are the key properties of 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-morpholin-4-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 138507339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).