5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

C19H22BrClN4O2S — CID 55875985

IUPAC5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)CN(C)C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C19H22BrClN4O2S/c1-23-7-9-25(10-8-23)15-4-3-13(21)11-14(15)22-18(26)12-24(2)19(27)16-5-6-17(20)28-16/h3-6,11H,7-10,12H2,1-2H3,(H,22,26)
InChIKeyWNRHTOJPGAWJMT-UHFFFAOYSA-N
MW485.84 g/mol
LogP3.63
Rot. Bonds5

About 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide

5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (PubChem CID 55875985) has the molecular formula C19H22BrClN4O2S and a molecular weight of 485.84 g/mol. Its IUPAC name is 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
PubChem CID55875985
Molecular FormulaC19H22BrClN4O2S
Molecular Weight485.84 g/mol
Exact Mass484.03
IUPAC Name5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)CN(C)C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C19H22BrClN4O2S/c1-23-7-9-25(10-8-23)15-4-3-13(21)11-14(15)22-18(26)12-24(2)19(27)16-5-6-17(20)28-16/h3-6,11H,7-10,12H2,1-2H3,(H,22,26)
InChIKeyWNRHTOJPGAWJMT-UHFFFAOYSA-N
XLogP3.63
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide (CID 55875985) is 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is CN1CCN(c2ccc(Cl)cc2NC(=O)CN(C)C(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is WNRHTOJPGAWJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClN4O2S/c1-23-7-9-25(10-8-23)15-4-3-13(21)11-14(15)22-18(26)12-24(2)19(27)16-5-6-17(20)28-16/h3-6,11H,7-10,12H2,1-2H3,(H,22,26).
What are the key properties of 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 485.84 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[5-chloro-2-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 55875985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).