4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide

C22H22BrN3O3S — CID 55843241

IUPAC4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-26(12-18-11-16(23)14-30-18)13-21(27)24-17-9-7-15(8-10-17)22(28)25-19-5-3-4-6-20(19)29-2/h3-11,14H,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyQZLTVQQDFXUAKC-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.84
Rot. Bonds8

About 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide

4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 55843241) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
PubChem CID55843241
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-26(12-18-11-16(23)14-30-18)13-21(27)24-17-9-7-15(8-10-17)22(28)25-19-5-3-4-6-20(19)29-2/h3-11,14H,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyQZLTVQQDFXUAKC-UHFFFAOYSA-N
XLogP4.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 4788052
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 17418297
N-(2-methoxyphenyl)-4-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]benzamide
CID 55850982
4-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 16576369
N-(2-methoxyphenyl)-4-[3-(N-methylanilino)propanoylamino]benzamide
CID 52546324
4-[[2-(2-methoxyethoxy)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 43037458
2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 55739401
N-(2-methoxyphenyl)-4-[3-(2-methoxyphenyl)propanoylamino]benzamide
CID 7998968
4-[(4-fluorobenzoyl)amino]-N-(2-methoxyphenyl)benzamide
CID 2677066
4-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8583822
4-[3-(3,5-dimethylphenoxy)propanoylamino]-N-(2-methoxyphenyl)benzamide
CID 35504895
4-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 26522654

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide (CID 55843241) is 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2cc(Br)cs2)cc1.
What is the InChIKey of 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is QZLTVQQDFXUAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-26(12-18-11-16(23)14-30-18)13-21(27)24-17-9-7-15(8-10-17)22(28)25-19-5-3-4-6-20(19)29-2/h3-11,14H,12-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 488.41 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 55843241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).