N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide

C29H32N4O4S — CID 98438537

About N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide

N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (PubChem CID 98438537) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• PubChem CID: 98438537
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
• SMILES: COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3cccs3)[C@H](c3ccccc3)C2)cc1
• InChI: InChI=1S/C29H32N4O4S/c1-36-24-11-9-22(10-12-24)25-20-26(23-6-3-2-4-7-23)33(30-25)28(34)21-32(29(35)27-8-5-19-38-27)14-13-31-15-17-37-18-16-31/h2-12,19,26H,13-18,20-21H2,1H3/t26-/m0/s1
• InChIKey: AHMCRTSKDIRVOL-SANMLTNESA-N
• XLogP: 3.91
• TPSA: 74.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide (CID 98438537) is N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3cccs3)[C@H](c3ccccc3)C2)cc1.

What is the InChIKey of N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

The InChIKey is AHMCRTSKDIRVOL-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-36-24-11-9-22(10-12-24)25-20-26(23-6-3-2-4-7-23)33(30-25)28(34)21-32(29(35)27-8-5-19-38-27)14-13-31-15-17-37-18-16-31/h2-12,19,26H,13-18,20-21H2,1H3/t26-/m0/s1.

What are the key properties of N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide?

N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 98438537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).