1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea

C25H25N7O3S — CID 10074810

About 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea

1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea (PubChem CID 10074810) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea
• PubChem CID: 10074810
• Molecular Formula: C25H25N7O3S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.17
• IUPAC Name: 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc3[nH]ccc3c2)n(-c2ccc(Cn3sc(=O)[nH]c3=O)cc2)n1
• InChI: InChI=1S/C25H25N7O3S/c1-25(2,3)20-13-21(28-22(33)27-17-6-9-19-16(12-17)10-11-26-19)32(30-20)18-7-4-15(5-8-18)14-31-23(34)29-24(35)36-31/h4-13,26H,14H2,1-3H3,(H2,27,28,33)(H,29,34,35)
• InChIKey: UYEXTHKZTAAAFF-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 129.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea (CID 10074810) is 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc3[nH]ccc3c2)n(-c2ccc(Cn3sc(=O)[nH]c3=O)cc2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea?

The InChIKey is UYEXTHKZTAAAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-25(2,3)20-13-21(28-22(33)27-17-6-9-19-16(12-17)10-11-26-19)32(30-20)18-7-4-15(5-8-18)14-31-23(34)29-24(35)36-31/h4-13,26H,14H2,1-3H3,(H2,27,28,33)(H,29,34,35).

What are the key properties of 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea?

1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea has a molecular weight of 503.59 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea is sourced from PubChem (CID 10074810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).