1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea

C25H23N7OS — CID 6417461

About 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea

1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea (PubChem CID 6417461) has the molecular formula C25H23N7OS and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
• PubChem CID: 6417461
• Molecular Formula: C25H23N7OS
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.17
• IUPAC Name: 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
• SMILES: CC(C)(C)c1nc(Nc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)sc1C#N
• InChI: InChI=1S/C25H23N7OS/c1-25(2,3)22-20(15-26)34-24(30-22)28-19-12-8-7-11-18(19)27-23(33)29-21-14-13-17(31-32-21)16-9-5-4-6-10-16/h4-14H,1-3H3,(H,28,30)(H2,27,29,32,33)
• InChIKey: GUNRAOOCUNQPQA-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The IUPAC name of 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea (CID 6417461) is 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea.

What is the SMILES notation for 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The canonical SMILES for 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea is CC(C)(C)c1nc(Nc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)sc1C#N.

What is the InChIKey of 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

The InChIKey is GUNRAOOCUNQPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7OS/c1-25(2,3)22-20(15-26)34-24(30-22)28-19-12-8-7-11-18(19)27-23(33)29-21-14-13-17(31-32-21)16-9-5-4-6-10-16/h4-14H,1-3H3,(H,28,30)(H2,27,29,32,33).

What are the key properties of 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?

1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea has a molecular weight of 469.57 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea is sourced from PubChem (CID 6417461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).