4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide

C33H40N6O4S — CID 87301008

IUPAC4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide
SMILESO=CCNc1ccccc1C(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C33H40N6O4S/c40-21-14-34-28-7-3-2-6-27(28)30(41)33(12-4-1-5-13-33)36-31(42)26-10-8-25(9-11-26)29-24-44-32(35-29)37-15-17-38(18-16-37)39-19-22-43-23-20-39/h2-3,6-11,21,24,34H,1,4-5,12-20,22-23H2,(H,36,42)
InChIKeyYCFDWTPBVAIAIS-UHFFFAOYSA-N
MW616.79 g/mol
LogP4.11
Rot. Bonds10

About 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide

4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide (PubChem CID 87301008) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide
PubChem CID87301008
Molecular FormulaC33H40N6O4S
Molecular Weight616.79 g/mol
Exact Mass616.28
IUPAC Name4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide
SMILESO=CCNc1ccccc1C(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C33H40N6O4S/c40-21-14-34-28-7-3-2-6-27(28)30(41)33(12-4-1-5-13-33)36-31(42)26-10-8-25(9-11-26)29-24-44-32(35-29)37-15-17-38(18-16-37)39-19-22-43-23-20-39/h2-3,6-11,21,24,34H,1,4-5,12-20,22-23H2,(H,36,42)
InChIKeyYCFDWTPBVAIAIS-UHFFFAOYSA-N
XLogP4.11
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.79
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate
CID 67182490
4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
CID 87953719
methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate
CID 154554246
N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 68685905
N-(1-methylcyclohexyl)-4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzamide;methyl 2-formamidoacetate;methylsulfanylethane
CID 143504715
2-(dimethylamino)-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]pyridine-3-carboxamide
CID 38936617
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
4-methoxy-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide
CID 3223640
N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 17493632
1-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-3-spiro[3.3]heptan-2-ylurea
CID 166240344
4-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]morpholine
CID 174341504
6-[[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 167811855

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide?
The IUPAC name of 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide (CID 87301008) is 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide?
The canonical SMILES for 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide is O=CCNc1ccccc1C(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(N5CCOCC5)CC4)n3)cc2)CCCCC1.
What is the InChIKey of 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide?
The InChIKey is YCFDWTPBVAIAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c40-21-14-34-28-7-3-2-6-27(28)30(41)33(12-4-1-5-13-33)36-31(42)26-10-8-25(9-11-26)29-24-44-32(35-29)37-15-17-38(18-16-37)39-19-22-43-23-20-39/h2-3,6-11,21,24,34H,1,4-5,12-20,22-23H2,(H,36,42).
What are the key properties of 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide?
4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide has a molecular weight of 616.79 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide is sourced from PubChem (CID 87301008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).