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

C26H31N5O4S — CID 25308279

IUPAC4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1
InChIInChI=1S/C26H31N5O4S/c1-14(2)11-12-29-25(34)22(17-7-9-18(32)10-8-17)31(19-13-15(3)5-6-16(19)4)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)/t22-/m1/s1
InChIKeyULKJDJKQWDRTPX-JOCHJYFZSA-N
MW509.63 g/mol
LogP3.70
Rot. Bonds9

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

4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25308279) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID25308279
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1
InChIInChI=1S/C26H31N5O4S/c1-14(2)11-12-29-25(34)22(17-7-9-18(32)10-8-17)31(19-13-15(3)5-6-16(19)4)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)/t22-/m1/s1
InChIKeyULKJDJKQWDRTPX-JOCHJYFZSA-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-(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-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185408
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 3177628
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 40624347
4-amino-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179520
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
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-(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-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25311914
4-amino-5-N-[1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173398
4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179533
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(O)cc2)c1.
What is the InChIKey of 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ULKJDJKQWDRTPX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-14(2)11-12-29-25(34)22(17-7-9-18(32)10-8-17)31(19-13-15(3)5-6-16(19)4)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)/t22-/m1/s1.
What are the key properties of 4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-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-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25308279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).