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

C27H31N5O4S — CID 3177677

IUPAC4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C27H31N5O4S/c1-15-8-13-20(16(2)14-15)32(27(36)24-21(28)22(25(29)34)31-37-24)23(17-9-11-19(33)12-10-17)26(35)30-18-6-4-3-5-7-18/h8-14,18,23,33H,3-7,28H2,1-2H3,(H2,29,34)(H,30,35)
InChIKeyRGXBFLJIQCRELE-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.98
Rot. Bonds7

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

4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177677) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177677
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC Name4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C27H31N5O4S/c1-15-8-13-20(16(2)14-15)32(27(36)24-21(28)22(25(29)34)31-37-24)23(17-9-11-19(33)12-10-17)26(35)30-18-6-4-3-5-7-18/h8-14,18,23,33H,3-7,28H2,1-2H3,(H2,29,34)(H,30,35)
InChIKeyRGXBFLJIQCRELE-UHFFFAOYSA-N
XLogP3.98
TPSA151.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308170
4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177549
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25446877
4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094540
4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177682
4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177690
4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3524755
4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185317
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-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308126
4-amino-5-N-(2,4-dimethylphenyl)-5-N-[(1S)-2-[(4-fluorophenyl)methylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98096160

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3177677) is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c(C)c1.
What is the InChIKey of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is RGXBFLJIQCRELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-15-8-13-20(16(2)14-15)32(27(36)24-21(28)22(25(29)34)31-37-24)23(17-9-11-19(33)12-10-17)26(35)30-18-6-4-3-5-7-18/h8-14,18,23,33H,3-7,28H2,1-2H3,(H2,29,34)(H,30,35).
What are the key properties of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).