5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide

C18H18BrN3O2S — CID 55831026

IUPAC5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)c1ccc(Br)s1
InChIInChI=1S/C18H18BrN3O2S/c1-2-9-22(12-14-5-3-13(10-20)4-6-14)17(23)11-21-18(24)15-7-8-16(19)25-15/h3-8H,2,9,11-12H2,1H3,(H,21,24)
InChIKeyRCKCTVCJBOVOPK-UHFFFAOYSA-N
MW420.33 g/mol
LogP3.55
Rot. Bonds7

About 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55831026) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55831026
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCCCN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)c1ccc(Br)s1
InChIInChI=1S/C18H18BrN3O2S/c1-2-9-22(12-14-5-3-13(10-20)4-6-14)17(23)11-21-18(24)15-7-8-16(19)25-15/h3-8H,2,9,11-12H2,1H3,(H,21,24)
InChIKeyRCKCTVCJBOVOPK-UHFFFAOYSA-N
XLogP3.55
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-N-[2-oxo-2-(3-phenylpropylamino)ethyl]thiophene-2-carboxamide
CID 4787702
N-(2-{[2-(4-methylphenyl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide
CID 5127938
2-bromo-N-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]benzamide
CID 16298017
1-[(5-Bromo-2-thienyl)carbonyl]-4-(3-phenyl-2-propen-1-yl)piperazine
CID 1246367
N-[(E)-1-(4-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 1918497
4-[4-(5-Bromothiophen-2-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2482422
(4,5-dibromo-2-thienyl){4-[(E)-3-phenyl-2-propenyl]piperazino}methanone
CID 5873782
5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide
CID 11682184
N-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 4791592
N-{1-[(4-bromophenyl)methylene]-2-oxo-2-pyrrolidinylethyl}-2-thienylcarboxamid e
CID 5764750
(E)-3-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]prop-2-enamide
CID 24979387
2-cyano-N-(4-methylbenzyl)-3-(5-methyl-2-thienyl)acrylamide
CID 840919

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide (CID 55831026) is 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide is CCCN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is RCKCTVCJBOVOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-2-9-22(12-14-5-3-13(10-20)4-6-14)17(23)11-21-18(24)15-7-8-16(19)25-15/h3-8H,2,9,11-12H2,1H3,(H,21,24).
What are the key properties of 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 420.33 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55831026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).