N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide

C12H17BrN2OS — CID 79388637

IUPACN-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)N(C)Cc1csc(Br)c1
InChIInChI=1S/C12H17BrN2OS/c1-8-10(3-4-14-8)12(16)15(2)6-9-5-11(13)17-7-9/h5,7-8,10,14H,3-4,6H2,1-2H3
InChIKeyHSKGSRNXHMLTLK-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.47
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide

N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide (PubChem CID 79388637) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide
PubChem CID79388637
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide
SMILESCC1NCCC1C(=O)N(C)Cc1csc(Br)c1
InChIInChI=1S/C12H17BrN2OS/c1-8-10(3-4-14-8)12(16)15(2)6-9-5-11(13)17-7-9/h5,7-8,10,14H,3-4,6H2,1-2H3
InChIKeyHSKGSRNXHMLTLK-UHFFFAOYSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120624705
(3R)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 81139627
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119299696
N-[(5-bromothiophen-3-yl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82908410
N,2-dimethyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 79388890
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethylpyrrolidine-3-carboxamide
CID 79388521
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpyrrolidine-3-carboxamide
CID 79379133
N-[(5-bromothiophen-3-yl)methyl]-N-methylcyclohex-3-ene-1-carboxamide
CID 54984169
(2S)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxolane-2-carboxamide
CID 103872749
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-4-(methylamino)oxolane-3-carboxamide
CID 66266835
N-[(5-bromothiophen-3-yl)methyl]-4-(ethylamino)-N-methyloxolane-3-carboxamide
CID 66258717
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78970946

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide (CID 79388637) is N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide is CC1NCCC1C(=O)N(C)Cc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide?
The InChIKey is HSKGSRNXHMLTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-8-10(3-4-14-8)12(16)15(2)6-9-5-11(13)17-7-9/h5,7-8,10,14H,3-4,6H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide?
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide has a molecular weight of 317.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 79388637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).