2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C24H25N7O2S — CID 138507437

IUPAC2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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)c2ccc3nc(N4CC5CCC(C4)O5)sc3c2)n1
InChIInChI=1S/C24H25N7O2S/c1-14(2)31-13-25-29-22(31)19-4-3-5-21(26-19)28-23(32)15-6-9-18-20(10-15)34-24(27-18)30-11-16-7-8-17(12-30)33-16/h3-6,9-10,13-14,16-17H,7-8,11-12H2,1-2H3,(H,26,28,32)
InChIKeyBWXRUNSBYXOMMH-UHFFFAOYSA-N
MW475.58 g/mol
LogP4.15
Rot. Bonds5

About 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 138507437) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID138507437
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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)c2ccc3nc(N4CC5CCC(C4)O5)sc3c2)n1
InChIInChI=1S/C24H25N7O2S/c1-14(2)31-13-25-29-22(31)19-4-3-5-21(26-19)28-23(32)15-6-9-18-20(10-15)34-24(27-18)30-11-16-7-8-17(12-30)33-16/h3-6,9-10,13-14,16-17H,7-8,11-12H2,1-2H3,(H,26,28,32)
InChIKeyBWXRUNSBYXOMMH-UHFFFAOYSA-N
XLogP4.15
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 138507437) is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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)c2ccc3nc(N4CC5CCC(C4)O5)sc3c2)n1.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is BWXRUNSBYXOMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-14(2)31-13-25-29-22(31)19-4-3-5-21(26-19)28-23(32)15-6-9-18-20(10-15)34-24(27-18)30-11-16-7-8-17(12-30)33-16/h3-6,9-10,13-14,16-17H,7-8,11-12H2,1-2H3,(H,26,28,32).
What are the key properties of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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 475.58 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-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 138507437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).