5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C21H22BrN3O3S — CID 55828704

IUPAC5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)CNC(=O)c2ccc(Br)s2)C2CC2)cc1
InChIInChI=1S/C21H22BrN3O3S/c22-18-10-9-17(29-18)21(28)23-11-19(26)25(16-7-8-16)12-13-1-3-14(4-2-13)20(27)24-15-5-6-15/h1-4,9-10,15-16H,5-8,11-12H2,(H,23,28)(H,24,27)
InChIKeyJWTUTIBTGGZKLJ-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.32
Rot. Bonds8

About 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55828704) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55828704
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC Name5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)CNC(=O)c2ccc(Br)s2)C2CC2)cc1
InChIInChI=1S/C21H22BrN3O3S/c22-18-10-9-17(29-18)21(28)23-11-19(26)25(16-7-8-16)12-13-1-3-14(4-2-13)20(27)24-15-5-6-15/h1-4,9-10,15-16H,5-8,11-12H2,(H,23,28)(H,24,27)
InChIKeyJWTUTIBTGGZKLJ-UHFFFAOYSA-N
XLogP3.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(cyclopropanecarbonylamino)acetyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 55634418
N-cyclopropyl-4-[[cyclopropyl(propanoyl)amino]methyl]benzamide
CID 33341018
N-cyclopropyl-4-[[cyclopropyl-[2-(4-fluorophenyl)acetyl]amino]methyl]benzamide
CID 34178957
4-[[(2-cyclohexylacetyl)-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 46565694
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 46565714
N-cyclopropyl-4-[[cyclopropyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]benzamide
CID 33339728
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
4-tert-butyl-N-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 46592100
4-[[[4-(carbamoylamino)benzoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 34180284
N-cyclopropyl-4-[[cyclopropyl(3-phenylbutanoyl)amino]methyl]benzamide
CID 134062285
N-cyclopropyl-4-[[cyclopropyl-[2-(4-methoxyphenoxy)acetyl]amino]methyl]benzamide
CID 33341644
N-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 22300917

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 55828704) is 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is O=C(NC1CC1)c1ccc(CN(C(=O)CNC(=O)c2ccc(Br)s2)C2CC2)cc1.
What is the InChIKey of 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is JWTUTIBTGGZKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c22-18-10-9-17(29-18)21(28)23-11-19(26)25(16-7-8-16)12-13-1-3-14(4-2-13)20(27)24-15-5-6-15/h1-4,9-10,15-16H,5-8,11-12H2,(H,23,28)(H,24,27).
What are the key properties of 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 476.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55828704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).