N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid

C30H30N4O6S — CID 44533077

IUPACN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid
SMILESCOc1ccc(NC(=O)c2ccc(-c3nc(-c4ccccc4)cs3)cc2)cc1N1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C28H28N4O2S.C2H2O4/c1-31-14-16-32(17-15-31)25-18-23(12-13-26(25)34-2)29-27(33)21-8-10-22(11-9-21)28-30-24(19-35-28)20-6-4-3-5-7-20;3-1(4)2(5)6/h3-13,18-19H,14-17H2,1-2H3,(H,29,33);(H,3,4)(H,5,6)
InChIKeyAYPCGIVRQYHRTP-UHFFFAOYSA-N
MW574.66 g/mol
LogP4.65
Rot. Bonds6

About N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid (PubChem CID 44533077) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid.

Molecular Properties

Compound NameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid
PubChem CID44533077
Molecular FormulaC30H30N4O6S
Molecular Weight574.66 g/mol
Exact Mass574.19
IUPAC NameN-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid
SMILESCOc1ccc(NC(=O)c2ccc(-c3nc(-c4ccccc4)cs3)cc2)cc1N1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C28H28N4O2S.C2H2O4/c1-31-14-16-32(17-15-31)25-18-23(12-13-26(25)34-2)29-27(33)21-8-10-22(11-9-21)28-30-24(19-35-28)20-6-4-3-5-7-20;3-1(4)2(5)6/h3-13,18-19H,14-17H2,1-2H3,(H,29,33);(H,3,4)(H,5,6)
InChIKeyAYPCGIVRQYHRTP-UHFFFAOYSA-N
XLogP4.65
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 44532763
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 44532764
N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-4-(thiazol-4-yl)benzamide
CID 91885413
N-(2-methoxyphenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 892622
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 44211993
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-4-fluoro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 10118692
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 22459288
2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide
CID 117083999
N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 46477753
3-fluoro-N-[2-methoxy-5-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]benzamide
CID 46477760
N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 46477791
2-(4-ethoxyphenyl)-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 46487247

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid?
The IUPAC name of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid (CID 44533077) is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid.
What is the SMILES notation for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid?
The canonical SMILES for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid is COc1ccc(NC(=O)c2ccc(-c3nc(-c4ccccc4)cs3)cc2)cc1N1CCN(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid?
The InChIKey is AYPCGIVRQYHRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S.C2H2O4/c1-31-14-16-32(17-15-31)25-18-23(12-13-26(25)34-2)29-27(33)21-8-10-22(11-9-21)28-30-24(19-35-28)20-6-4-3-5-7-20;3-1(4)2(5)6/h3-13,18-19H,14-17H2,1-2H3,(H,29,33);(H,3,4)(H,5,6).
What are the key properties of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid?
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid has a molecular weight of 574.66 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenyl-1,3-thiazol-2-yl)benzamide;oxalic acid is sourced from PubChem (CID 44533077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).