5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide

C13H17BrN2OS — CID 90644696

IUPAC5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1ccc(Br)s1)C2
InChIInChI=1S/C13H17BrN2OS/c1-16-9-2-3-10(16)7-8(6-9)15-13(17)11-4-5-12(14)18-11/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,17)/t8?,9-,10+
InChIKeyRZVQFTJKMDBETD-PBINXNQUSA-N
MW329.26 g/mol
LogP2.87
Rot. Bonds2

About 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide

5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide (PubChem CID 90644696) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide
PubChem CID90644696
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1ccc(Br)s1)C2
InChIInChI=1S/C13H17BrN2OS/c1-16-9-2-3-10(16)7-8(6-9)15-13(17)11-4-5-12(14)18-11/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,17)/t8?,9-,10+
InChIKeyRZVQFTJKMDBETD-PBINXNQUSA-N
XLogP2.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide (CID 90644696) is 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide is CN1[C@@H]2CC[C@H]1CC(NC(=O)c1ccc(Br)s1)C2.
What is the InChIKey of 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide?
The InChIKey is RZVQFTJKMDBETD-PBINXNQUSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-16-9-2-3-10(16)7-8(6-9)15-13(17)11-4-5-12(14)18-11/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,17)/t8?,9-,10+.
What are the key properties of 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide?
5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide has a molecular weight of 329.26 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 90644696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).