4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide

C17H19Br2N3OS — CID 36558379

IUPAC4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C17H19Br2N3OS/c1-11-9-12(22-7-5-21(2)6-8-22)3-4-14(11)20-17(23)15-10-13(18)16(19)24-15/h3-4,9-10H,5-8H2,1-2H3,(H,20,23)
InChIKeyWZTKCJAKGRMQRY-UHFFFAOYSA-N
MW473.23 g/mol
LogP4.59
Rot. Bonds3

About 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide

4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (PubChem CID 36558379) has the molecular formula C17H19Br2N3OS and a molecular weight of 473.23 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
PubChem CID36558379
Molecular FormulaC17H19Br2N3OS
Molecular Weight473.23 g/mol
Exact Mass470.96
IUPAC Name4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C17H19Br2N3OS/c1-11-9-12(22-7-5-21(2)6-8-22)3-4-14(11)20-17(23)15-10-13(18)16(19)24-15/h3-4,9-10H,5-8H2,1-2H3,(H,20,23)
InChIKeyWZTKCJAKGRMQRY-UHFFFAOYSA-N
XLogP4.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.23
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 39964707
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
2-methyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]furan-3-carboxamide
CID 18127981
2,5-dichloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559242
4,5-dibromo-N-(2-methyl-4-nitrophenyl)thiophene-2-carboxamide
CID 19205255
4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 18127990
[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169357403
3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
CID 43239573
4-methyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 39966448
3,4-diethoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559277
4-(5-chlorothiophen-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxobutanamide
CID 4827584
N'-[(2S)-3-methylbutan-2-yl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 94029173

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide (CID 36558379) is 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is WZTKCJAKGRMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2N3OS/c1-11-9-12(22-7-5-21(2)6-8-22)3-4-14(11)20-17(23)15-10-13(18)16(19)24-15/h3-4,9-10H,5-8H2,1-2H3,(H,20,23).
What are the key properties of 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide?
4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 473.23 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 36558379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).