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

C26H31N5O4S — CID 3177605

IUPAC4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2ccc(O)cc2)cc1C
InChIInChI=1S/C26H31N5O4S/c1-14(2)11-12-29-25(34)22(17-6-9-19(32)10-7-17)31(18-8-5-15(3)16(4)13-18)26(35)23-20(27)21(24(28)33)30-36-23/h5-10,13-14,22,32H,11-12,27H2,1-4H3,(H2,28,33)(H,29,34)
InChIKeyXVVSLDZIJPUSML-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.70
Rot. Bonds9

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

4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177605) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177605
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2ccc(O)cc2)cc1C
InChIInChI=1S/C26H31N5O4S/c1-14(2)11-12-29-25(34)22(17-6-9-19(32)10-7-17)31(18-8-5-15(3)16(4)13-18)26(35)23-20(27)21(24(28)33)30-36-23/h5-10,13-14,22,32H,11-12,27H2,1-4H3,(H2,28,33)(H,29,34)
InChIKeyXVVSLDZIJPUSML-UHFFFAOYSA-N
XLogP3.70
TPSA151.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179576
4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25308279
4-amino-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40629344
4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177414
4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(3-hydroxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586635
4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25311891
4-amino-5-N-(3-fluorophenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179529
4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586682
4-amino-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4195690
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185450
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089985
4-amino-5-N-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188810

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3177605) is 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2ccc(O)cc2)cc1C.
What is the InChIKey of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is XVVSLDZIJPUSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-14(2)11-12-29-25(34)22(17-6-9-19(32)10-7-17)31(18-8-5-15(3)16(4)13-18)26(35)23-20(27)21(24(28)33)30-36-23/h5-10,13-14,22,32H,11-12,27H2,1-4H3,(H2,28,33)(H,29,34).
What are the key properties of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).