(1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

C17H22N4OS — CID 98192631

IUPAC(1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3nsnc3c2)C1
InChIInChI=1S/C17H22N4OS/c1-16(2)7-12-8-17(3,9-16)10-21(12)15(22)18-11-4-5-13-14(6-11)20-23-19-13/h4-6,12H,7-10H2,1-3H3,(H,18,22)/t12-,17+/m0/s1
InChIKeyCQAGVGCWZANQSU-YVEFUNNKSA-N
MW330.46 g/mol
LogP4.12
Rot. Bonds1

About (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98192631) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98192631
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3nsnc3c2)C1
InChIInChI=1S/C17H22N4OS/c1-16(2)7-12-8-17(3,9-16)10-21(12)15(22)18-11-4-5-13-14(6-11)20-23-19-13/h4-6,12H,7-10H2,1-3H3,(H,18,22)/t12-,17+/m0/s1
InChIKeyCQAGVGCWZANQSU-YVEFUNNKSA-N
XLogP4.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 98192631) is (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3nsnc3c2)C1.
What is the InChIKey of (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is CQAGVGCWZANQSU-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-16(2)7-12-8-17(3,9-16)10-21(12)15(22)18-11-4-5-13-14(6-11)20-23-19-13/h4-6,12H,7-10H2,1-3H3,(H,18,22)/t12-,17+/m0/s1.
What are the key properties of (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-(2,1,3-benzothiadiazol-5-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98192631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).