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

C29H26N4O5S — CID 98270839

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

N-(1,3-benzodioxol-5-yl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 98270839) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 98270839
• Molecular Formula: C29H26N4O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C29H26N4O5S/c1-17-3-5-19(6-4-17)23-14-22(18-7-10-21(36-2)11-8-18)32-33(23)29-31-28(35)26(39-29)15-27(34)30-20-9-12-24-25(13-20)38-16-37-24/h3-13,23,26H,14-16H2,1-2H3,(H,30,34)/t23-,26+/m0/s1
• InChIKey: CDWNFIVQTQSKCR-JYFHCDHNSA-N
• XLogP: 4.91
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 98270839) is N-(1,3-benzodioxol-5-yl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccc(C)cc3)C2)cc1.

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

The InChIKey is CDWNFIVQTQSKCR-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-17-3-5-19(6-4-17)23-14-22(18-7-10-21(36-2)11-8-18)32-33(23)29-31-28(35)26(39-29)15-27(34)30-20-9-12-24-25(13-20)38-16-37-24/h3-13,23,26H,14-16H2,1-2H3,(H,30,34)/t23-,26+/m0/s1.

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

N-(1,3-benzodioxol-5-yl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 542.62 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 98270839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).