4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

C22H25N5O5S — CID 3179116

IUPAC4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIInChI=1S/C22H25N5O5S/c1-22(2,3)25-20(29)17(14-6-5-11-32-14)27(12-7-9-13(31-4)10-8-12)21(30)18-15(23)16(19(24)28)26-33-18/h5-11,17H,23H2,1-4H3,(H2,24,28)(H,25,29)
InChIKeyXUQOTVQGLUFEED-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.73
Rot. Bonds7

About 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3179116) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3179116
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIInChI=1S/C22H25N5O5S/c1-22(2,3)25-20(29)17(14-6-5-11-32-14)27(12-7-9-13(31-4)10-8-12)21(30)18-15(23)16(19(24)28)26-33-18/h5-11,17H,23H2,1-4H3,(H2,24,28)(H,25,29)
InChIKeyXUQOTVQGLUFEED-UHFFFAOYSA-N
XLogP2.73
TPSA153.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586531
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-[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-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581253
4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide
CID 4215450
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40581204
4-amino-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180351
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)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40582523
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
4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98097337

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3179116) is 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is XUQOTVQGLUFEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-22(2,3)25-20(29)17(14-6-5-11-32-14)27(12-7-9-13(31-4)10-8-12)21(30)18-15(23)16(19(24)28)26-33-18/h5-11,17H,23H2,1-4H3,(H2,24,28)(H,25,29).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 471.54 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3179116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).