4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C25H28FN5O3S — CID 3178839

IUPAC4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C25H28FN5O3S/c1-14-5-9-16(10-6-14)20(23(33)29-25(2,3)4)31(13-15-7-11-17(26)12-8-15)24(34)21-18(27)19(22(28)32)30-35-21/h5-12,20H,13,27H2,1-4H3,(H2,28,32)(H,29,33)
InChIKeyHFDCHLQNMALUJL-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.57
Rot. Bonds7

About 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3178839) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3178839
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C25H28FN5O3S/c1-14-5-9-16(10-6-14)20(23(33)29-25(2,3)4)31(13-15-7-11-17(26)12-8-15)24(34)21-18(27)19(22(28)32)30-35-21/h5-12,20H,13,27H2,1-4H3,(H2,28,32)(H,29,33)
InChIKeyHFDCHLQNMALUJL-UHFFFAOYSA-N
XLogP3.57
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188803
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-benzyl-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178885
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581132
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-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3185771
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40629391
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-benzyl-5-N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3174424
4-amino-5-N-benzyl-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179512

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is HFDCHLQNMALUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-14-5-9-16(10-6-14)20(23(33)29-25(2,3)4)31(13-15-7-11-17(26)12-8-15)24(34)21-18(27)19(22(28)32)30-35-21/h5-12,20H,13,27H2,1-4H3,(H2,28,32)(H,29,33).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3178839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).