4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide

C24H33N5O6S — CID 3185778

IUPAC4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H33N5O6S/c1-33-12-11-29(24(32)21-18(25)19(22(26)30)28-36-21)20(23(31)27-15-7-5-4-6-8-15)14-9-10-16(34-2)17(13-14)35-3/h9-10,13,15,20H,4-8,11-12,25H2,1-3H3,(H2,26,30)(H,27,31)
InChIKeyZVFRLJNCWBOMOL-UHFFFAOYSA-N
MW519.62 g/mol
LogP2.12
Rot. Bonds11

About 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185778) has the molecular formula C24H33N5O6S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185778
Molecular FormulaC24H33N5O6S
Molecular Weight519.62 g/mol
Exact Mass519.22
IUPAC Name4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H33N5O6S/c1-33-12-11-29(24(32)21-18(25)19(22(26)30)28-36-21)20(23(31)27-15-7-5-4-6-8-15)14-9-10-16(34-2)17(13-14)35-3/h9-10,13,15,20H,4-8,11-12,25H2,1-3H3,(H2,26,30)(H,27,31)
InChIKeyZVFRLJNCWBOMOL-UHFFFAOYSA-N
XLogP2.12
TPSA159.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185781
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98094822
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185469
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 93473320
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185481
4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094674
4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185592
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090108
4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25458169
4-amino-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
CID 98099556
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094794
4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3185774

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185778) is 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide is COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ZVFRLJNCWBOMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O6S/c1-33-12-11-29(24(32)21-18(25)19(22(26)30)28-36-21)20(23(31)27-15-7-5-4-6-8-15)14-9-10-16(34-2)17(13-14)35-3/h9-10,13,15,20H,4-8,11-12,25H2,1-3H3,(H2,26,30)(H,27,31).
What are the key properties of 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 519.62 g/mol, XLogP of 2.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).