2-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C25H27N7O2S — CID 138507435

IUPAC2-(8-oxa-3-azabicyclo[4.2.1]nonan-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(N4CCC5COC(C5)C4)sc3c2)n1
InChIInChI=1S/C25H27N7O2S/c1-15(2)32-14-26-30-23(32)20-4-3-5-22(27-20)29-24(33)17-6-7-19-21(11-17)35-25(28-19)31-9-8-16-10-18(12-31)34-13-16/h3-7,11,14-16,18H,8-10,12-13H2,1-2H3,(H,27,29,33)
InChIKeyMPOVWULNHQUFTI-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.40
Rot. Bonds5

About 2-(8-oxa-3-azabicyclo[4.2.1]nonan-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[4.2.1]nonan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 138507435) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[4.2.1]nonan-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[4.2.1]nonan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID138507435
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name2-(8-oxa-3-azabicyclo[4.2.1]nonan-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(N4CCC5COC(C5)C4)sc3c2)n1
InChIInChI=1S/C25H27N7O2S/c1-15(2)32-14-26-30-23(32)20-4-3-5-22(27-20)29-24(33)17-6-7-19-21(11-17)35-25(28-19)31-9-8-16-10-18(12-31)34-13-16/h3-7,11,14-16,18H,8-10,12-13H2,1-2H3,(H,27,29,33)
InChIKeyMPOVWULNHQUFTI-UHFFFAOYSA-N
XLogP4.40
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-azabicyclo[4.2.1]nonan-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[4.2.1]nonan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 138507435) is 2-(8-oxa-3-azabicyclo[4.2.1]nonan-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[4.2.1]nonan-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[4.2.1]nonan-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(N4CCC5COC(C5)C4)sc3c2)n1.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[4.2.1]nonan-3-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is MPOVWULNHQUFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-15(2)32-14-26-30-23(32)20-4-3-5-22(27-20)29-24(33)17-6-7-19-21(11-17)35-25(28-19)31-9-8-16-10-18(12-31)34-13-16/h3-7,11,14-16,18H,8-10,12-13H2,1-2H3,(H,27,29,33).
What are the key properties of 2-(8-oxa-3-azabicyclo[4.2.1]nonan-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[4.2.1]nonan-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 489.61 g/mol, XLogP of 4.40, 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[4.2.1]nonan-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 138507435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).