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

C29H28N4O5S — CID 98270852

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

N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 98270852) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 98270852
• Molecular Formula: C29H28N4O5S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccc(OC)c4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1
• InChI: InChI=1S/C29H28N4O5S/c1-36-21-11-7-18(8-12-21)25-16-24(19-5-4-6-23(15-19)38-3)32-33(25)29-31-28(35)26(39-29)17-27(34)30-20-9-13-22(37-2)14-10-20/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26+/m0/s1
• InChIKey: CRFDREDRGWFGKX-IZZNHLLZSA-N
• XLogP: 4.89
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 98270852) is N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccc(OC)c4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1.

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

The InChIKey is CRFDREDRGWFGKX-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-36-21-11-7-18(8-12-21)25-16-24(19-5-4-6-23(15-19)38-3)32-33(25)29-31-28(35)26(39-29)17-27(34)30-20-9-13-22(37-2)14-10-20/h4-15,25-26H,16-17H2,1-3H3,(H,30,34)/t25-,26+/m0/s1.

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

N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 544.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 98270852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).