methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate

C26H35N5O4S — CID 67182490

IUPACmethyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C26H35N5O4S/c1-34-24(33)26(9-3-2-4-10-26)28-23(32)21-7-5-20(6-8-21)22-19-36-25(27-22)29-11-13-30(14-12-29)31-15-17-35-18-16-31/h5-8,19H,2-4,9-18H2,1H3,(H,28,32)
InChIKeyUWHIGLXBKZHJNM-UHFFFAOYSA-N
MW513.66 g/mol
LogP2.79
Rot. Bonds6

About methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 67182490) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate
PubChem CID67182490
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Namemethyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C26H35N5O4S/c1-34-24(33)26(9-3-2-4-10-26)28-23(32)21-7-5-20(6-8-21)22-19-36-25(27-22)29-11-13-30(14-12-29)31-15-17-35-18-16-31/h5-8,19H,2-4,9-18H2,1H3,(H,28,32)
InChIKeyUWHIGLXBKZHJNM-UHFFFAOYSA-N
XLogP2.79
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide
CID 87301008
methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate
CID 154554246
4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
CID 87953719
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
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
3-fluoro-4-methoxy-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 41248355
4-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]morpholine
CID 174341504
4-methoxy-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide
CID 3223640
[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino] 2,2,2-trifluoroacetate
CID 141031360
5-fluoro-2-methoxy-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 26012155
1-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-3-spiro[3.3]heptan-2-ylurea
CID 166240344

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate (CID 67182490) is methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(N5CCOCC5)CC4)n3)cc2)CCCCC1.
What is the InChIKey of methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is UWHIGLXBKZHJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-34-24(33)26(9-3-2-4-10-26)28-23(32)21-7-5-20(6-8-21)22-19-36-25(27-22)29-11-13-30(14-12-29)31-15-17-35-18-16-31/h5-8,19H,2-4,9-18H2,1H3,(H,28,32).
What are the key properties of methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67182490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).