(5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide

C23H25F3N6OS — CID 138580269

About (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide

(5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 138580269) has the molecular formula C23H25F3N6OS and a molecular weight of 490.56 g/mol. Its IUPAC name is (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 138580269
• Molecular Formula: C23H25F3N6OS
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.18
• IUPAC Name: (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: Cc1nnc(-c2ccc3cnc(NC(=O)N4C5CC[C@H]4CC(NCCC(F)(F)F)C5)cc3c2)s1
• InChI: InChI=1S/C23H25F3N6OS/c1-13-30-31-21(34-13)14-2-3-15-12-28-20(9-16(15)8-14)29-22(33)32-18-4-5-19(32)11-17(10-18)27-7-6-23(24,25)26/h2-3,8-9,12,17-19,27H,4-7,10-11H2,1H3,(H,28,29,33)/t17?,18-,19?/m0/s1
• InChIKey: OPVVGHUDRGLQFN-XBMUEBEBSA-N
• XLogP: 5.13
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 138580269) is (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4C5CC[C@H]4CC(NCCC(F)(F)F)C5)cc3c2)s1.

What is the InChIKey of (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is OPVVGHUDRGLQFN-XBMUEBEBSA-N. The full InChI is InChI=1S/C23H25F3N6OS/c1-13-30-31-21(34-13)14-2-3-15-12-28-20(9-16(15)8-14)29-22(33)32-18-4-5-19(32)11-17(10-18)27-7-6-23(24,25)26/h2-3,8-9,12,17-19,27H,4-7,10-11H2,1H3,(H,28,29,33)/t17?,18-,19?/m0/s1.

What are the key properties of (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide?

(5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 138580269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).