N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

C30H30N4O4S — CID 98270723

About N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 98270723) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 98270723
• Molecular Formula: C30H30N4O4S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.20
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1
• InChI: InChI=1S/C30H30N4O4S/c1-4-38-24-15-11-22(12-16-24)31-28(35)18-27-29(36)32-30(39-27)34-26(21-9-13-23(37-3)14-10-21)17-25(33-34)20-7-5-19(2)6-8-20/h5-16,26-27H,4,17-18H2,1-3H3,(H,31,35)/t26-,27+/m1/s1
• InChIKey: VUPNUZRKOARYND-SXOMAYOGSA-N
• XLogP: 5.58
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 98270723) is N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The InChIKey is VUPNUZRKOARYND-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-4-38-24-15-11-22(12-16-24)31-28(35)18-27-29(36)32-30(39-27)34-26(21-9-13-23(37-3)14-10-21)17-25(33-34)20-7-5-19(2)6-8-20/h5-16,26-27H,4,17-18H2,1-3H3,(H,31,35)/t26-,27+/m1/s1.

What are the key properties of N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 542.66 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 98270723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).