N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide

C24H32N4O5S — CID 3212297

IUPACN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC
InChIInChI=1S/C24H32N4O5S/c1-16-15-34-24(25-16)27-21(29)11-12-23(31)28(14-22(30)26-17-7-5-4-6-8-17)18-9-10-19(32-2)20(13-18)33-3/h9-10,13,15,17H,4-8,11-12,14H2,1-3H3,(H,26,30)(H,25,27,29)
InChIKeyPIJGGCZQCNIYQM-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.67
Rot. Bonds10

About N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide

N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide (PubChem CID 3212297) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
PubChem CID3212297
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC
InChIInChI=1S/C24H32N4O5S/c1-16-15-34-24(25-16)27-21(29)11-12-23(31)28(14-22(30)26-17-7-5-4-6-8-17)18-9-10-19(32-2)20(13-18)33-3/h9-10,13,15,17H,4-8,11-12,14H2,1-3H3,(H,26,30)(H,25,27,29)
InChIKeyPIJGGCZQCNIYQM-UHFFFAOYSA-N
XLogP3.67
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 71818432
N-Benzo[1,3]dioxol-5-yl-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205573
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205574
N-Cyclopentylcarbamoylmethyl-N-(3,4-dimethoxy-phenyl)-N'-(4-methyl-thiazol-2-yl)-succinamide
CID 3210657
N-(3,4-dimethoxyphenyl)-2-(2-(3-(2-methoxyphenyl)ureido)thiazol-4-yl)acetamide
CID 18567666
N-(3,4-dimethoxyphenyl)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinamine
CID 24818950
3-((R)-2-Amino-2-phenyl-ethyl)-1-(2,6-difluoro-benzyl)-5-[2-(3,4-dimethoxy-phenylamino)-thiazol-4-yl]-6-methyl-1H-pyrimidine-2,4-dione
CID 44394768
2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-N-(4-methyl-thiazol-2-yl)-acetamide
CID 863792
N-Cyclohexylcarbamoylmethyl-N-(3-methoxy-phenyl)-N'-(4-methyl-thiazol-2-yl)-succinamide
CID 3212293
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4801368
N-Cyclohexylcarbamoylmethyl-N-(3-methoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205431

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide (CID 3212297) is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide is COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
The InChIKey is PIJGGCZQCNIYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-16-15-34-24(25-16)27-21(29)11-12-23(31)28(14-22(30)26-17-7-5-4-6-8-17)18-9-10-19(32-2)20(13-18)33-3/h9-10,13,15,17H,4-8,11-12,14H2,1-3H3,(H,26,30)(H,25,27,29).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide has a molecular weight of 488.61 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3212297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).