4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide

C29H32N4O2S — CID 159704032

IUPAC4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)CC(C)(C)c5cccs5)cc43)cc2)CC1
InChIInChI=1S/C29H32N4O2S/c1-29(2,26-5-4-16-36-26)18-25(34)21-6-7-22-19-30-27(24(22)17-21)31-28(35)20-8-10-23(11-9-20)33-14-12-32(3)13-15-33/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,30,31,35)
InChIKeyMXZGUGDYQAYXSU-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.74
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide (PubChem CID 159704032) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
PubChem CID159704032
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)CC(C)(C)c5cccs5)cc43)cc2)CC1
InChIInChI=1S/C29H32N4O2S/c1-29(2,26-5-4-16-36-26)18-25(34)21-6-7-22-19-30-27(24(22)17-21)31-28(35)20-8-10-23(11-9-20)33-14-12-32(3)13-15-33/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,30,31,35)
InChIKeyMXZGUGDYQAYXSU-UHFFFAOYSA-N
XLogP4.74
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 158007086
N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine
CID 159528313
3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 152823581
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 146955895
N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 162080694
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 149293464
3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide
CID 160693192
N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 152979565
3-[[4-(2,6-dimethylmorpholin-4-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-isoindole-5-carboxamide
CID 162137605
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 162386859
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide (CID 159704032) is 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide is CN1CCN(c2ccc(C(=O)NC3=NCc4ccc(C(=O)CC(C)(C)c5cccs5)cc43)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide?
The InChIKey is MXZGUGDYQAYXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-29(2,26-5-4-16-36-26)18-25(34)21-6-7-22-19-30-27(24(22)17-21)31-28(35)20-8-10-23(11-9-20)33-14-12-32(3)13-15-33/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,30,31,35).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide has a molecular weight of 500.67 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide is sourced from PubChem (CID 159704032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).