4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C25H31N5O4S2 — CID 40616789

About 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40616789) has the molecular formula C25H31N5O4S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40616789
• Molecular Formula: C25H31N5O4S2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.18
• IUPAC Name: 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1
• InChI: InChI=1S/C25H31N5O4S2/c1-5-25(3,4)28-23(32)20(15-9-11-16(12-10-15)34-6-2)30(14-17-8-7-13-35-17)24(33)21-18(26)19(22(27)31)29-36-21/h7-13,20H,5-6,14,26H2,1-4H3,(H2,27,31)(H,28,32)/t20-/m0/s1
• InChIKey: MDDIZUXVYOFXPL-FQEVSTJZSA-N
• XLogP: 3.97
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 40616789) is 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc([C@@H](C(=O)NC(C)(C)CC)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1.

What is the InChIKey of 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is MDDIZUXVYOFXPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N5O4S2/c1-5-25(3,4)28-23(32)20(15-9-11-16(12-10-15)34-6-2)30(14-17-8-7-13-35-17)24(33)21-18(26)19(22(27)31)29-36-21/h7-13,20H,5-6,14,26H2,1-4H3,(H2,27,31)(H,28,32)/t20-/m0/s1.

What are the key properties of 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 529.69 g/mol, XLogP of 3.97, 11 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)-1-(4-ethoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40616789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).