N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide

C28H34N2O5S — CID 1138609

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESCOc1ccc(OC)c(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)C3CCCCC3)n2)c1
InChIInChI=1S/C28H34N2O5S/c1-32-21-11-13-24(33-2)22(17-21)23-18-36-28(29-23)30(27(31)20-8-6-5-7-9-20)15-14-19-10-12-25(34-3)26(16-19)35-4/h10-13,16-18,20H,5-9,14-15H2,1-4H3
InChIKeyQHZBAJJXHYGPPY-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.00
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide (PubChem CID 1138609) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
PubChem CID1138609
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESCOc1ccc(OC)c(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)C3CCCCC3)n2)c1
InChIInChI=1S/C28H34N2O5S/c1-32-21-11-13-24(33-2)22(17-21)23-18-36-28(29-23)30(27(31)20-8-6-5-7-9-20)15-14-19-10-12-25(34-3)26(16-19)35-4/h10-13,16-18,20H,5-9,14-15H2,1-4H3
InChIKeyQHZBAJJXHYGPPY-UHFFFAOYSA-N
XLogP6.00
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 1138623
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-ethylcyclopropanecarboxamide
CID 861950
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]cyclohexanecarboxamide
CID 1138558
N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 1138529
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)pyridine-4-carboxamide
CID 1138551
N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 3369631
3-[acetyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]propyl-diethylazanium
CID 7124348
2-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 171700082
N-[2-(4-methoxyphenyl)ethyl]-N-methylcyclohexanecarboxamide
CID 110287930
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-ethyl-4-fluorobenzamide
CID 1138516
2-(4-chlorophenoxy)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
CID 3172936
4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 861947

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide (CID 1138609) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide is COc1ccc(OC)c(-c2csc(N(CCc3ccc(OC)c(OC)c3)C(=O)C3CCCCC3)n2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is QHZBAJJXHYGPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-32-21-11-13-24(33-2)22(17-21)23-18-36-28(29-23)30(27(31)20-8-6-5-7-9-20)15-14-19-10-12-25(34-3)26(16-19)35-4/h10-13,16-18,20H,5-9,14-15H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 510.66 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 1138609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).