N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C26H30BrN3O2S — CID 5063835

IUPACN-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C26H30BrN3O2S/c1-4-20(3)30(26(32)28-23-12-8-11-22(27)15-23)18-25(31)29(16-21-9-6-5-7-10-21)17-24-19(2)13-14-33-24/h5-15,20H,4,16-18H2,1-3H3,(H,28,32)
InChIKeyGOTWGGYJGAQKHX-UHFFFAOYSA-N
MW528.52 g/mol
LogP6.68
Rot. Bonds9

About N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5063835) has the molecular formula C26H30BrN3O2S and a molecular weight of 528.52 g/mol. Its IUPAC name is N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID5063835
Molecular FormulaC26H30BrN3O2S
Molecular Weight528.52 g/mol
Exact Mass527.12
IUPAC NameN-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C26H30BrN3O2S/c1-4-20(3)30(26(32)28-23-12-8-11-22(27)15-23)18-25(31)29(16-21-9-6-5-7-10-21)17-24-19(2)13-14-33-24/h5-15,20H,4,16-18H2,1-3H3,(H,28,32)
InChIKeyGOTWGGYJGAQKHX-UHFFFAOYSA-N
XLogP6.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5075383
N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4287381
2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138663
N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4219702
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 1028726
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide
CID 7349963
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]naphthalene-1-carboxamide
CID 93111336
(E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide
CID 93111358
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide
CID 24717959
ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 3291588
N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057043
2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4517689

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5063835) is N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is GOTWGGYJGAQKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O2S/c1-4-20(3)30(26(32)28-23-12-8-11-22(27)15-23)18-25(31)29(16-21-9-6-5-7-10-21)17-24-19(2)13-14-33-24/h5-15,20H,4,16-18H2,1-3H3,(H,28,32).
What are the key properties of N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 528.52 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5063835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).