4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C25H28FN5O3S — CID 25311914

IUPAC4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1
InChIInChI=1S/C25H28FN5O3S/c1-14(2)12-13-29-24(33)21(16-10-8-15(3)9-11-16)31(18-7-5-4-6-17(18)26)25(34)22-19(27)20(23(28)32)30-35-22/h4-11,14,21H,12-13,27H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyIAJVMOUJILYAIN-NRFANRHFSA-N
MW497.60 g/mol
LogP3.82
Rot. Bonds9

About 4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25311914) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID25311914
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1
InChIInChI=1S/C25H28FN5O3S/c1-14(2)12-13-29-24(33)21(16-10-8-15(3)9-11-16)31(18-7-5-4-6-17(18)26)25(34)22-19(27)20(23(28)32)30-35-22/h4-11,14,21H,12-13,27H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyIAJVMOUJILYAIN-NRFANRHFSA-N
XLogP3.82
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179520
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-(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-(2-ethoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40631680
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-[1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173398
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-(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-(2-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188883
4-amino-5-N-(2-fluorophenyl)-5-N-[1-(1H-indol-3-yl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189249
4-amino-5-N-(2-fluorophenyl)-5-N-[(1R)-1-(1H-indol-3-yl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586434

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1.
What is the InChIKey of 4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is IAJVMOUJILYAIN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-14(2)12-13-29-24(33)21(16-10-8-15(3)9-11-16)31(18-7-5-4-6-17(18)26)25(34)22-19(27)20(23(28)32)30-35-22/h4-11,14,21H,12-13,27H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of 4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.82, 9 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-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25311914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).