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

C13H17BrN2OS — CID 98490112

IUPACN-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1sccc1Br)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C13H17BrN2OS/c1-16(13(17)12-11(14)4-5-18-12)10-6-8-2-3-9(7-10)15-8/h4-5,8-10,15H,2-3,6-7H2,1H3/t8-,9+,10?
InChIKeyYKCXHNWGJNHKAR-ULKQDVFKSA-N
MW329.26 g/mol
LogP2.87
Rot. Bonds2

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

N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide (PubChem CID 98490112) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide
PubChem CID98490112
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1sccc1Br)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C13H17BrN2OS/c1-16(13(17)12-11(14)4-5-18-12)10-6-8-2-3-9(7-10)15-8/h4-5,8-10,15H,2-3,6-7H2,1H3/t8-,9+,10?
InChIKeyYKCXHNWGJNHKAR-ULKQDVFKSA-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

Analyze N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide with MolForge

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Related Compounds

3-bromo-N-methyl-N-(3-methylcyclohexyl)thiophene-2-carboxamide
CID 55028293
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CID 100657836
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-N-methylpyridine-2-carboxamide
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N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methylbenzamide;hydrochloride
CID 71758248
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-N-methylbenzamide
CID 61232970
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dihydroxy-N-methylbenzamide
CID 61232206
3-bromo-N,N-dicyclopentylthiophene-2-carboxamide
CID 60619670
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 61232203
3-bromo-N-cyclopentyl-N-(2-hydroxyethyl)thiophene-2-carboxamide
CID 63797804
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-hydroxy-N,5-dimethylbenzamide
CID 61233345
3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
CID 95635233

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide (CID 98490112) is N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide is CN(C(=O)c1sccc1Br)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide?
The InChIKey is YKCXHNWGJNHKAR-ULKQDVFKSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-16(13(17)12-11(14)4-5-18-12)10-6-8-2-3-9(7-10)15-8/h4-5,8-10,15H,2-3,6-7H2,1H3/t8-,9+,10?.
What are the key properties of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide?
N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-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 N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 98490112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).