4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C25H28FN5O4S — CID 3188803

IUPAC4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C25H28FN5O4S/c1-4-25(2,3)29-23(34)20(15-7-11-17(32)12-8-15)31(13-14-5-9-16(26)10-6-14)24(35)21-18(27)19(22(28)33)30-36-21/h5-12,20,32H,4,13,27H2,1-3H3,(H2,28,33)(H,29,34)
InChIKeyYGJGVXYESQMXRJ-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.36
Rot. Bonds9

About 4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188803) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3188803
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C25H28FN5O4S/c1-4-25(2,3)29-23(34)20(15-7-11-17(32)12-8-15)31(13-14-5-9-16(26)10-6-14)24(35)21-18(27)19(22(28)33)30-36-21/h5-12,20,32H,4,13,27H2,1-3H3,(H2,28,33)(H,29,34)
InChIKeyYGJGVXYESQMXRJ-UHFFFAOYSA-N
XLogP3.36
TPSA151.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188857
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40581636
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178839
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188854
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581161
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 40652009
4-amino-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616682
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40616698
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616751
4-amino-5-N-benzyl-5-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40616799
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98091156
4-amino-5-N-[1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189081

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3188803) is 4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is YGJGVXYESQMXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-4-25(2,3)29-23(34)20(15-7-11-17(32)12-8-15)31(13-14-5-9-16(26)10-6-14)24(35)21-18(27)19(22(28)33)30-36-21/h5-12,20,32H,4,13,27H2,1-3H3,(H2,28,33)(H,29,34).
What are the key properties of 4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.36, 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-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).