5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide

C19H22BrN3O3S — CID 55853377

IUPAC5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cc(N2CCOCC2)ccc1NC(=O)CN(C)C(=O)c1ccc(Br)s1
InChIInChI=1S/C19H22BrN3O3S/c1-13-11-14(23-7-9-26-10-8-23)3-4-15(13)21-18(24)12-22(2)19(25)16-5-6-17(20)27-16/h3-6,11H,7-10,12H2,1-2H3,(H,21,24)
InChIKeyZULDQHOXQRALKE-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.37
Rot. Bonds5

About 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55853377) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55853377
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cc(N2CCOCC2)ccc1NC(=O)CN(C)C(=O)c1ccc(Br)s1
InChIInChI=1S/C19H22BrN3O3S/c1-13-11-14(23-7-9-26-10-8-23)3-4-15(13)21-18(24)12-22(2)19(25)16-5-6-17(20)27-16/h3-6,11H,7-10,12H2,1-2H3,(H,21,24)
InChIKeyZULDQHOXQRALKE-UHFFFAOYSA-N
XLogP3.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dimorpholin-4-ylanilino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 24676971
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-N-methylthiophene-2-carboxamide
CID 26678374
5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55875985
N,2,5-trimethyl-1-(2-methylphenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrrole-3-carboxamide
CID 55347966
5-bromo-N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55883535
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4820768
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
5-bromo-N-[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55875489
3-(2-hydroxyphenyl)-N-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 46415307
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 55328408
4-(5-methylthiophen-2-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-4-oxobutanamide
CID 55795204
5-bromo-N-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 47276155

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 55853377) is 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1cc(N2CCOCC2)ccc1NC(=O)CN(C)C(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is ZULDQHOXQRALKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c1-13-11-14(23-7-9-26-10-8-23)3-4-15(13)21-18(24)12-22(2)19(25)16-5-6-17(20)27-16/h3-6,11H,7-10,12H2,1-2H3,(H,21,24).
What are the key properties of 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 452.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-(2-methyl-4-morpholin-4-ylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55853377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).