1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea

C36H41N5O2S — CID 68827075

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea (PubChem CID 68827075) has the molecular formula C36H41N5O2S and a molecular weight of 607.82 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea
• PubChem CID: 68827075
• Molecular Formula: C36H41N5O2S
• Molecular Weight: 607.82 g/mol
• Exact Mass: 607.30
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2C(C(=O)C2=Cc3sccc3CC2)C2CCNCC2)cc1
• InChI: InChI=1S/C36H41N5O2S/c1-23-9-13-27(14-10-23)41-32(22-31(40-41)36(2,3)4)39-35(43)38-29-8-6-5-7-28(29)33(25-15-18-37-19-16-25)34(42)26-12-11-24-17-20-44-30(24)21-26/h5-10,13-14,17,20-22,25,33,37H,11-12,15-16,18-19H2,1-4H3,(H2,38,39,43)
• InChIKey: GLLZNJCNAPXITD-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.82
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea (CID 68827075) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2C(C(=O)C2=Cc3sccc3CC2)C2CCNCC2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea?

The InChIKey is GLLZNJCNAPXITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O2S/c1-23-9-13-27(14-10-23)41-32(22-31(40-41)36(2,3)4)39-35(43)38-29-8-6-5-7-28(29)33(25-15-18-37-19-16-25)34(42)26-12-11-24-17-20-44-30(24)21-26/h5-10,13-14,17,20-22,25,33,37H,11-12,15-16,18-19H2,1-4H3,(H2,38,39,43).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea has a molecular weight of 607.82 g/mol, XLogP of 7.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[2-(4,5-dihydro-1-benzothiophen-6-yl)-2-oxo-1-piperidin-4-ylethyl]phenyl]urea is sourced from PubChem (CID 68827075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).