N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide

C21H22N4OS — CID 67562766

IUPACN-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCCCCC12)c1nsc2cc(-c3cccnc3)ccc12
InChIInChI=1S/C21H22N4OS/c26-21(23-17-13-25-10-3-1-2-6-18(17)25)20-16-8-7-14(11-19(16)27-24-20)15-5-4-9-22-12-15/h4-5,7-9,11-12,17-18H,1-3,6,10,13H2,(H,23,26)/t17-,18?/m1/s1
InChIKeyXCDFLXOPZRQISG-QNSVNVJESA-N
MW378.50 g/mol
LogP3.71
Rot. Bonds3

About N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide

N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide (PubChem CID 67562766) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide
PubChem CID67562766
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCCCCC12)c1nsc2cc(-c3cccnc3)ccc12
InChIInChI=1S/C21H22N4OS/c26-21(23-17-13-25-10-3-1-2-6-18(17)25)20-16-8-7-14(11-19(16)27-24-20)15-5-4-9-22-12-15/h4-5,7-9,11-12,17-18H,1-3,6,10,13H2,(H,23,26)/t17-,18?/m1/s1
InChIKeyXCDFLXOPZRQISG-QNSVNVJESA-N
XLogP3.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide (CID 67562766) is N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide is O=C(N[C@@H]1CN2CCCCCC12)c1nsc2cc(-c3cccnc3)ccc12.
What is the InChIKey of N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide?
The InChIKey is XCDFLXOPZRQISG-QNSVNVJESA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21(23-17-13-25-10-3-1-2-6-18(17)25)20-16-8-7-14(11-19(16)27-24-20)15-5-4-9-22-12-15/h4-5,7-9,11-12,17-18H,1-3,6,10,13H2,(H,23,26)/t17-,18?/m1/s1.
What are the key properties of N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide?
N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 67562766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).