N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

C28H30N4O2S — CID 42735344

About N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 42735344) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 42735344
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)c2cccs2)c1
• InChI: InChI=1S/C28H30N4O2S/c1-20-10-8-13-22(16-20)32-25(17-24(30-32)28(2,3)4)29-26(33)19-31(18-21-11-6-5-7-12-21)27(34)23-14-9-15-35-23/h5-17H,18-19H2,1-4H3,(H,29,33)
• InChIKey: SVLWVJOQPUMKMA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 42735344) is N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)c2cccs2)c1.

What is the InChIKey of N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is SVLWVJOQPUMKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-20-10-8-13-22(16-20)32-25(17-24(30-32)28(2,3)4)29-26(33)19-31(18-21-11-6-5-7-12-21)27(34)23-14-9-15-35-23/h5-17H,18-19H2,1-4H3,(H,29,33).

What are the key properties of N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 42735344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).