(2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide

C17H21BrN2OS — CID 26435325

IUPAC(2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)N(C)Cc2ccc(Br)s2)c1
InChIInChI=1S/C17H21BrN2OS/c1-11-5-6-12(2)15(9-11)19-17(21)13(3)20(4)10-14-7-8-16(18)22-14/h5-9,13H,10H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyJKJXCZCMCPTYLA-ZDUSSCGKSA-N
MW381.34 g/mol
LogP4.59
Rot. Bonds5

About (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide

(2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 26435325) has the molecular formula C17H21BrN2OS and a molecular weight of 381.34 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide
PubChem CID26435325
Molecular FormulaC17H21BrN2OS
Molecular Weight381.34 g/mol
Exact Mass380.06
IUPAC Name(2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)N(C)Cc2ccc(Br)s2)c1
InChIInChI=1S/C17H21BrN2OS/c1-11-5-6-12(2)15(9-11)19-17(21)13(3)20(4)10-14-7-8-16(18)22-14/h5-9,13H,10H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyJKJXCZCMCPTYLA-ZDUSSCGKSA-N
XLogP4.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2-fluorophenyl)propanamide
CID 27072122
(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
CID 9298914
(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(4-chlorophenyl)propanamide
CID 9298947
N-(2,5-dimethylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]propanamide
CID 111750380
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2,5-dimethylphenyl)propanamide
CID 46561822
(2R)-N-(2,5-dimethylphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9494772
2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 9258930
2-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55431901
N-(benzylcarbamoyl)-2-[(5-bromothiophen-2-yl)methyl-methylamino]propanamide
CID 55431922
N-(2,5-dimethylphenyl)-2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]propanamide
CID 42897193
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide (CID 26435325) is (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)[C@H](C)N(C)Cc2ccc(Br)s2)c1.
What is the InChIKey of (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is JKJXCZCMCPTYLA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21BrN2OS/c1-11-5-6-12(2)15(9-11)19-17(21)13(3)20(4)10-14-7-8-16(18)22-14/h5-9,13H,10H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide?
(2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 381.34 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 26435325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).