4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide

C26H36N4O5S — CID 158176362

IUPAC4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCCCCC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc(OC)cc1OC
InChIInChI=1S/C26H36N4O5S/c1-4-5-7-12-18(31)16-30(20-14-13-19(34-2)15-21(20)35-3)26(33)24-22(27)23(29-36-24)25(32)28-17-10-8-6-9-11-17/h13-15,17H,4-12,16,27H2,1-3H3,(H,28,32)
InChIKeyZHMRALUHQLTNIH-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.60
Rot. Bonds12

About 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 158176362) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID158176362
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCCCCC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc(OC)cc1OC
InChIInChI=1S/C26H36N4O5S/c1-4-5-7-12-18(31)16-30(20-14-13-19(34-2)15-21(20)35-3)26(33)24-22(27)23(29-36-24)25(32)28-17-10-8-6-9-11-17/h13-15,17H,4-12,16,27H2,1-3H3,(H,28,32)
InChIKeyZHMRALUHQLTNIH-UHFFFAOYSA-N
XLogP4.60
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(2,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180063
4-amino-5-N-[2-(cyclopentylamino)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 23742268
4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 23885515
4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3182135
4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3172438
4-amino-5-N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(2,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173267
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-chlorophenyl)-3-N-cyclohexyl-1,2-thiazole-3,5-dicarboxamide
CID 3182041
4-amino-3-N-cyclohexyl-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-naphthalen-1-yl-1,2-thiazole-3,5-dicarboxamide
CID 3859201
4-amino-5-N-(4-chlorophenyl)-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 1156238
4-amino-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 1156229
4-amino-5-N-[2-(cyclopentylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3186383
4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094512

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide (CID 158176362) is 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide is CCCCCC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc(OC)cc1OC.
What is the InChIKey of 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ZHMRALUHQLTNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-4-5-7-12-18(31)16-30(20-14-13-19(34-2)15-21(20)35-3)26(33)24-22(27)23(29-36-24)25(32)28-17-10-8-6-9-11-17/h13-15,17H,4-12,16,27H2,1-3H3,(H,28,32).
What are the key properties of 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 516.66 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-5-N-(2-oxoheptyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 158176362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).