2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide

C28H28N6O2S — CID 155525159

IUPAC2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccccc5)c4)sc3C(N)=O)cc2)CC1
InChIInChI=1S/C28H28N6O2S/c1-33-14-16-34(17-15-33)23-12-10-21(11-13-23)30-26-24(25(29)35)37-28(32-26)20-8-5-9-22(18-20)31-27(36)19-6-3-2-4-7-19/h2-13,18,30H,14-17H2,1H3,(H2,29,35)(H,31,36)
InChIKeyKMTWOJZBZLIICH-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.66
Rot. Bonds7

About 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide

2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide (PubChem CID 155525159) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide
PubChem CID155525159
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccccc5)c4)sc3C(N)=O)cc2)CC1
InChIInChI=1S/C28H28N6O2S/c1-33-14-16-34(17-15-33)23-12-10-21(11-13-23)30-26-24(25(29)35)37-28(32-26)20-8-5-9-22(18-20)31-27(36)19-6-3-2-4-7-19/h2-13,18,30H,14-17H2,1H3,(H2,29,35)(H,31,36)
InChIKeyKMTWOJZBZLIICH-UHFFFAOYSA-N
XLogP4.66
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide (CID 155525159) is 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide is CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccccc5)c4)sc3C(N)=O)cc2)CC1.
What is the InChIKey of 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide?
The InChIKey is KMTWOJZBZLIICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-33-14-16-34(17-15-33)23-12-10-21(11-13-23)30-26-24(25(29)35)37-28(32-26)20-8-5-9-22(18-20)31-27(36)19-6-3-2-4-7-19/h2-13,18,30H,14-17H2,1H3,(H2,29,35)(H,31,36).
What are the key properties of 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide?
2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155525159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).