N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide

C28H40N4O5S — CID 4166345

IUPACN-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
SMILESCOc1ccc(CCNC(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)C3CCCCC3)n2)cc1OC
InChIInChI=1S/C28H40N4O5S/c1-19(2)16-32(27(35)21-8-6-5-7-9-21)17-26(34)31-28-30-22(18-38-28)15-25(33)29-13-12-20-10-11-23(36-3)24(14-20)37-4/h10-11,14,18-19,21H,5-9,12-13,15-17H2,1-4H3,(H,29,33)(H,30,31,34)
InChIKeyJQHJOIIULFMBRM-UHFFFAOYSA-N
MW544.72 g/mol
LogP4.07
Rot. Bonds13

About N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide

N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide (PubChem CID 4166345) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
PubChem CID4166345
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC NameN-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
SMILESCOc1ccc(CCNC(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)C3CCCCC3)n2)cc1OC
InChIInChI=1S/C28H40N4O5S/c1-19(2)16-32(27(35)21-8-6-5-7-9-21)17-26(34)31-28-30-22(18-38-28)15-25(33)29-13-12-20-10-11-23(36-3)24(14-20)37-4/h10-11,14,18-19,21H,5-9,12-13,15-17H2,1-4H3,(H,29,33)(H,30,31,34)
InChIKeyJQHJOIIULFMBRM-UHFFFAOYSA-N
XLogP4.07
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide with MolForge

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Related Compounds

N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 3535161
N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide
CID 3430050
N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 3317540
N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 1030697
3,4-dimethoxy-N-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18568006
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 110386143
2-[acetyl(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 113158865
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9404295
N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 3335314
3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-(propylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 42778999
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940810
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9404366

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide (CID 4166345) is N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide is COc1ccc(CCNC(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)C3CCCCC3)n2)cc1OC.
What is the InChIKey of N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide?
The InChIKey is JQHJOIIULFMBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-19(2)16-32(27(35)21-8-6-5-7-9-21)17-26(34)31-28-30-22(18-38-28)15-25(33)29-13-12-20-10-11-23(36-3)24(14-20)37-4/h10-11,14,18-19,21H,5-9,12-13,15-17H2,1-4H3,(H,29,33)(H,30,31,34).
What are the key properties of N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide?
N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide has a molecular weight of 544.72 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide is sourced from PubChem (CID 4166345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).