4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

C27H31N5O4S — CID 40645713

About 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40645713) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40645713
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H31N5O4S/c1-3-17-8-12-19(13-9-17)32(27(35)24-21(28)22(25(29)33)31-37-24)23(18-10-6-16(2)7-11-18)26(34)30-15-20-5-4-14-36-20/h6-13,20,23H,3-5,14-15,28H2,1-2H3,(H2,29,33)(H,30,34)/t20-,23+/m1/s1
• InChIKey: WCBASGBJPCKEBB-OFNKIYASSA-N
• XLogP: 3.38
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40645713) is 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(C)cc2)cc1.

What is the InChIKey of 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is WCBASGBJPCKEBB-OFNKIYASSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-3-17-8-12-19(13-9-17)32(27(35)24-21(28)22(25(29)33)31-37-24)23(18-10-6-16(2)7-11-18)26(34)30-15-20-5-4-14-36-20/h6-13,20,23H,3-5,14-15,28H2,1-2H3,(H2,29,33)(H,30,34)/t20-,23+/m1/s1.

What are the key properties of 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(4-ethylphenyl)-5-N-[(1S)-1-(4-methylphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40645713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).