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

C23H27N5O5S — CID 40581204

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

4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40581204) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40581204
• Molecular Formula: C23H27N5O5S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.17
• IUPAC Name: 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1
• InChI: InChI=1S/C23H27N5O5S/c1-23(2,3)26-21(30)18(13-7-9-14(32-4)10-8-13)28(12-15-6-5-11-33-15)22(31)19-16(24)17(20(25)29)27-34-19/h5-11,18H,12,24H2,1-4H3,(H2,25,29)(H,26,30)/t18-/m0/s1
• InChIKey: BATXYSRLSQWCDS-SFHVURJKSA-N
• XLogP: 2.72
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 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) is 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1.

What is the InChIKey of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is BATXYSRLSQWCDS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-23(2,3)26-21(30)18(13-7-9-14(32-4)10-8-13)28(12-15-6-5-11-33-15)22(31)19-16(24)17(20(25)29)27-34-19/h5-11,18H,12,24H2,1-4H3,(H2,25,29)(H,26,30)/t18-/m0/s1.

What are the key properties of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 485.57 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40581204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).