5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide

C18H22BrN3O2S — CID 55853493

IUPAC5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(CCCNC(=O)CNC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C18H22BrN3O2S/c1-22(2)14-7-5-13(6-8-14)4-3-11-20-17(23)12-21-18(24)15-9-10-16(19)25-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyJEKDULCIDNKJQJ-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.06
Rot. Bonds8

About 5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55853493) has the molecular formula C18H22BrN3O2S and a molecular weight of 424.36 g/mol. Its IUPAC name is 5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55853493
Molecular FormulaC18H22BrN3O2S
Molecular Weight424.36 g/mol
Exact Mass423.06
IUPAC Name5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCN(C)c1ccc(CCCNC(=O)CNC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C18H22BrN3O2S/c1-22(2)14-7-5-13(6-8-14)4-3-11-20-17(23)12-21-18(24)15-9-10-16(19)25-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyJEKDULCIDNKJQJ-UHFFFAOYSA-N
XLogP3.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]benzamide
CID 46424122
5-bromo-N-[2-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55821937
2-(3-bromophenyl)-N-[3-[4-(dimethylamino)phenyl]propyl]acetamide
CID 86877152
ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
CID 49493293
2-bromo-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889860
5-bromo-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 55835114
N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46414564
5-bromo-N-[2-(ethoxyamino)-2-oxoethyl]thiophene-2-carboxamide
CID 47266709
3-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)propanamide
CID 110464572
5-bromo-N-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 55960688
5-bromo-N-[2-oxo-2-[3-(4-phenylpiperazin-1-yl)propylamino]ethyl]thiophene-2-carboxamide
CID 55853534
5-bromo-N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 55831026

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide (CID 55853493) is 5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide is CN(C)c1ccc(CCCNC(=O)CNC(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is JEKDULCIDNKJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2S/c1-22(2)14-7-5-13(6-8-14)4-3-11-20-17(23)12-21-18(24)15-9-10-16(19)25-15/h5-10H,3-4,11-12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 424.36 g/mol, XLogP of 3.06, 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-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55853493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).