N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide

C17H20BrNOS — CID 63531679

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20BrNOS/c1-17(2,3)13-7-5-12(6-8-13)16(20)19(4)10-15-9-14(18)11-21-15/h5-9,11H,10H2,1-4H3
InChIKeyCTKNOXSIMMAEFT-UHFFFAOYSA-N
MW366.32 g/mol
LogP5.08
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide

N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide (PubChem CID 63531679) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
PubChem CID63531679
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20BrNOS/c1-17(2,3)13-7-5-12(6-8-13)16(20)19(4)10-15-9-14(18)11-21-15/h5-9,11H,10H2,1-4H3
InChIKeyCTKNOXSIMMAEFT-UHFFFAOYSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide
CID 48858058
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide
CID 55780946
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107026057
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide
CID 55843736
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,5-dimethylbenzamide
CID 112695551
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730250
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-phenylpropanamide
CID 62489282
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55742591

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide (CID 63531679) is N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide is CN(Cc1cc(Br)cs1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide?
The InChIKey is CTKNOXSIMMAEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-17(2,3)13-7-5-12(6-8-13)16(20)19(4)10-15-9-14(18)11-21-15/h5-9,11H,10H2,1-4H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide?
N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide has a molecular weight of 366.32 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide is sourced from PubChem (CID 63531679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).