N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C31H31N5OS — CID 58398594

IUPACN-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C31H31N5OS/c1-22-3-12-28(17-27(22)18-30-34-29(21-38-30)25-8-4-23(19-32)5-9-25)33-31(37)26-10-6-24(7-11-26)20-36-15-13-35(2)14-16-36/h3-12,17,21H,13-16,18,20H2,1-2H3,(H,33,37)
InChIKeyFIURSERZTSRIPO-UHFFFAOYSA-N
MW521.69 g/mol
LogP5.58
Rot. Bonds7

About N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 58398594) has the molecular formula C31H31N5OS and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID58398594
Molecular FormulaC31H31N5OS
Molecular Weight521.69 g/mol
Exact Mass521.22
IUPAC NameN-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C31H31N5OS/c1-22-3-12-28(17-27(22)18-30-34-29(21-38-30)25-8-4-23(19-32)5-9-25)33-31(37)26-10-6-24(7-11-26)20-36-15-13-35(2)14-16-36/h3-12,17,21H,13-16,18,20H2,1-2H3,(H,33,37)
InChIKeyFIURSERZTSRIPO-UHFFFAOYSA-N
XLogP5.58
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58398651
N-[3-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58398638
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide
CID 157278227
N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 148634227
4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 59822390
carbon dioxide;N-[4-methyl-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 161401425
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide
CID 174789263
N-(3-formyl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 87562064
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-[4-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 90468142
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59279401
[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 157474146
N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide
CID 58398649

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 58398594) is N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is FIURSERZTSRIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5OS/c1-22-3-12-28(17-27(22)18-30-34-29(21-38-30)25-8-4-23(19-32)5-9-25)33-31(37)26-10-6-24(7-11-26)20-36-15-13-35(2)14-16-36/h3-12,17,21H,13-16,18,20H2,1-2H3,(H,33,37).
What are the key properties of N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 521.69 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 58398594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).