N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

C14H21BrN2O2S — CID 42939429

IUPACN-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
SMILESCC(NC(=O)C(C)(C)C)C(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C14H21BrN2O2S/c1-9(16-13(19)14(2,3)4)12(18)17(5)8-10-6-7-11(15)20-10/h6-7,9H,8H2,1-5H3,(H,16,19)
InChIKeyVIOLEPSALBCPGN-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.02
Rot. Bonds4

About N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide

N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 42939429) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
PubChem CID42939429
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC NameN-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
SMILESCC(NC(=O)C(C)(C)C)C(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C14H21BrN2O2S/c1-9(16-13(19)14(2,3)4)12(18)17(5)8-10-6-7-11(15)20-10/h6-7,9H,8H2,1-5H3,(H,16,19)
InChIKeyVIOLEPSALBCPGN-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide (CID 42939429) is N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is CC(NC(=O)C(C)(C)C)C(=O)N(C)Cc1ccc(Br)s1.
What is the InChIKey of N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is VIOLEPSALBCPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-9(16-13(19)14(2,3)4)12(18)17(5)8-10-6-7-11(15)20-10/h6-7,9H,8H2,1-5H3,(H,16,19).
What are the key properties of N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide?
N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 361.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 42939429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).