4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide

C25H26N6O4S2 — CID 10459897

About 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide

4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide (PubChem CID 10459897) has the molecular formula C25H26N6O4S2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide
• PubChem CID: 10459897
• Molecular Formula: C25H26N6O4S2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.15
• IUPAC Name: 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2nc(-c3ccccc3)cs2)n(-c2ccc(C(=O)NS(C)(=O)=O)cc2)n1
• InChI: InChI=1S/C25H26N6O4S2/c1-25(2,3)20-14-21(27-23(33)28-24-26-19(15-36-24)16-8-6-5-7-9-16)31(29-20)18-12-10-17(11-13-18)22(32)30-37(4,34)35/h5-15H,1-4H3,(H,30,32)(H2,26,27,28,33)
• InChIKey: SGAVOICDYXIXQA-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 135.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide?

The IUPAC name of 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide (CID 10459897) is 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide.

What is the SMILES notation for 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide?

The canonical SMILES for 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide is CC(C)(C)c1cc(NC(=O)Nc2nc(-c3ccccc3)cs2)n(-c2ccc(C(=O)NS(C)(=O)=O)cc2)n1.

What is the InChIKey of 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide?

The InChIKey is SGAVOICDYXIXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S2/c1-25(2,3)20-14-21(27-23(33)28-24-26-19(15-36-24)16-8-6-5-7-9-16)31(29-20)18-12-10-17(11-13-18)22(32)30-37(4,34)35/h5-15H,1-4H3,(H,30,32)(H2,26,27,28,33).

What are the key properties of 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide?

4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide has a molecular weight of 538.66 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoylamino]pyrazol-1-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 10459897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).