2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide

C23H26N4O3S — CID 18092737

IUPAC2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCN(C)CC3)cs2)cc1OC
InChIInChI=1S/C23H26N4O3S/c1-26-10-12-27(13-11-26)19-7-5-4-6-17(19)24-22(28)18-15-31-23(25-18)16-8-9-20(29-2)21(14-16)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,28)
InChIKeyNDYZOTQHTCSOIX-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.83
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 18092737) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID18092737
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCN(C)CC3)cs2)cc1OC
InChIInChI=1S/C23H26N4O3S/c1-26-10-12-27(13-11-26)19-7-5-4-6-17(19)24-22(28)18-15-31-23(25-18)16-8-9-20(29-2)21(14-16)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,28)
InChIKeyNDYZOTQHTCSOIX-UHFFFAOYSA-N
XLogP3.83
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-Dihydro-1-Benzofuran-5-Yl)-N-[2-(Piperazin-1-Yl)phenyl]-1,3-Thiazole-4-Carboxamide
CID 25095215
2-(4-methoxyphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24779778
2-(4-phenoxyphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095483
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(3R)-3-methylpiperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 25095744
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(3S)-3-methylpiperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 25095999
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59332297
2-(4-methoxy-3-methylphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70683919
2-(3,4-dimethoxyphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70683920
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70688174
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(2-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 70692361
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70692365
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
CID 1096807

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 18092737) is 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCN(C)CC3)cs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NDYZOTQHTCSOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-26-10-12-27(13-11-26)19-7-5-4-6-17(19)24-22(28)18-15-31-23(25-18)16-8-9-20(29-2)21(14-16)30-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,28).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 18092737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).