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

C34H33N7O4S — CID 58760646

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

1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 58760646) has the molecular formula C34H33N7O4S and a molecular weight of 635.75 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-[4-(2-pyridin-4-ylethoxy)naphthalen-1-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-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
• PubChem CID: 58760646
• Molecular Formula: C34H33N7O4S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.23
• IUPAC Name: 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)n(-c2ccc(Cn3sc(=O)[nH]c3=O)cc2)n1
• InChI: InChI=1S/C34H33N7O4S/c1-34(2,3)29-20-30(41(39-29)24-10-8-23(9-11-24)21-40-32(43)38-33(44)46-40)37-31(42)36-27-12-13-28(26-7-5-4-6-25(26)27)45-19-16-22-14-17-35-18-15-22/h4-15,17-18,20H,16,19,21H2,1-3H3,(H2,36,37,42)(H,38,43,44)
• InChIKey: SNVURSJKKHONHO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 135.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-(2-pyridin-4-ylethoxy)naphthalen-1-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-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea (CID 58760646) is 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-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-[4-(2-pyridin-4-ylethoxy)naphthalen-1-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-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)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-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?

The InChIKey is SNVURSJKKHONHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O4S/c1-34(2,3)29-20-30(41(39-29)24-10-8-23(9-11-24)21-40-32(43)38-33(44)46-40)37-31(42)36-27-12-13-28(26-7-5-4-6-25(26)27)45-19-16-22-14-17-35-18-15-22/h4-15,17-18,20H,16,19,21H2,1-3H3,(H2,36,37,42)(H,38,43,44).

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-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?

1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 635.75 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 58760646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).