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

C26H30FN5O3S — CID 3177384

IUPAC4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H30FN5O3S/c1-14(2)15-8-12-18(13-9-15)32(25(35)22-19(28)20(23(29)33)31-36-22)21(24(34)30-26(3,4)5)16-6-10-17(27)11-7-16/h6-14,21H,28H2,1-5H3,(H2,29,33)(H,30,34)
InChIKeyHBVIYTRVTLANFR-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.39
Rot. Bonds7

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

4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177384) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177384
Molecular FormulaC26H30FN5O3S
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H30FN5O3S/c1-14(2)15-8-12-18(13-9-15)32(25(35)22-19(28)20(23(29)33)31-36-22)21(24(34)30-26(3,4)5)16-6-10-17(27)11-7-16/h6-14,21H,28H2,1-5H3,(H2,29,33)(H,30,34)
InChIKeyHBVIYTRVTLANFR-UHFFFAOYSA-N
XLogP4.39
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179021
4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(3-hydroxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178944
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631799
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188868
4-amino-5-N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40580921
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-(4-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40616698
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 40624270
4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178817
4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188835
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40629305
4-amino-5-N-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40601488

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3177384) is 4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide is CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is HBVIYTRVTLANFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-14(2)15-8-12-18(13-9-15)32(25(35)22-19(28)20(23(29)33)31-36-22)21(24(34)30-26(3,4)5)16-6-10-17(27)11-7-16/h6-14,21H,28H2,1-5H3,(H2,29,33)(H,30,34).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 511.62 g/mol, XLogP of 4.39, 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-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).