4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C26H28ClN5O4S — CID 3180151

IUPAC4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClN5O4S/c1-36-19-12-6-15(7-13-19)14-32(26(35)23-20(28)21(24(29)33)31-37-23)22(16-8-10-17(27)11-9-16)25(34)30-18-4-2-3-5-18/h6-13,18,22H,2-5,14,28H2,1H3,(H2,29,33)(H,30,34)
InChIKeyUUYZQYAHZSJOAW-UHFFFAOYSA-N
MW542.06 g/mol
LogP3.93
Rot. Bonds9

About 4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180151) has the molecular formula C26H28ClN5O4S and a molecular weight of 542.06 g/mol. Its IUPAC name is 4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3180151
Molecular FormulaC26H28ClN5O4S
Molecular Weight542.06 g/mol
Exact Mass541.16
IUPAC Name4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClN5O4S/c1-36-19-12-6-15(7-13-19)14-32(26(35)23-20(28)21(24(29)33)31-37-23)22(16-8-10-17(27)11-9-16)25(34)30-18-4-2-3-5-18/h6-13,18,22H,2-5,14,28H2,1H3,(H2,29,33)(H,30,34)
InChIKeyUUYZQYAHZSJOAW-UHFFFAOYSA-N
XLogP3.93
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664729
4-amino-5-N-[(1R)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40645776
4-amino-N-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1,2-thiazole-5-carboxamide
CID 98099610
4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185632
4-amino-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4999385
4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3185771
4,5-dichloro-N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3-carboxamide
CID 98101686
4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664792
4-amino-5-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173289
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-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 3180151) is 4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is UUYZQYAHZSJOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4S/c1-36-19-12-6-15(7-13-19)14-32(26(35)23-20(28)21(24(29)33)31-37-23)22(16-8-10-17(27)11-9-16)25(34)30-18-4-2-3-5-18/h6-13,18,22H,2-5,14,28H2,1H3,(H2,29,33)(H,30,34).
What are the key properties of 4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 542.06 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).