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

C68H76N14O10S2 — CID 158346622

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

1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea (PubChem CID 158346622) has the molecular formula C68H76N14O10S2 and a molecular weight of 1313.58 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea
• PubChem CID: 158346622
• Molecular Formula: C68H76N14O10S2
• Molecular Weight: 1313.58 g/mol
• Exact Mass: 1312.53
• IUPAC Name: 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)n(-c2ccc(CN3C(C)(C)C(=O)NS3(=O)=O)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3cccnc3)cc2)n(-c2ccc(CN3C(C)(C)C(=O)NS3(=O)=O)cc2)n1
• InChI: InChI=1S/C36H39N7O5S.C32H37N7O5S/c1-35(2,3)31-21-32(43(40-31)26-14-12-25(13-15-26)23-42-36(4,5)33(44)41-49(42,46)47)39-34(45)38-29-16-17-30(28-11-7-6-10-27(28)29)48-20-18-24-9-8-19-37-22-24;1-31(2,3)27-19-28(35-30(41)34-24-10-14-26(15-11-24)44-18-16-22-7-6-17-33-20-22)39(36-27)25-12-8-23(9-13-25)21-38-32(4,5)29(40)37-45(38,42)43/h6-17,19,21-22H,18,20,23H2,1-5H3,(H,41,44)(H2,38,39,45);6-15,17,19-20H,16,18,21H2,1-5H3,(H,37,40)(H2,34,35,41)
• InChIKey: GRUQXYCLIRXLJW-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 295.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.58
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea (CID 158346622) is 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)n(-c2ccc(CN3C(C)(C)C(=O)NS3(=O)=O)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3cccnc3)cc2)n(-c2ccc(CN3C(C)(C)C(=O)NS3(=O)=O)cc2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea?

The InChIKey is GRUQXYCLIRXLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O5S.C32H37N7O5S/c1-35(2,3)31-21-32(43(40-31)26-14-12-25(13-15-26)23-42-36(4,5)33(44)41-49(42,46)47)39-34(45)38-29-16-17-30(28-11-7-6-10-27(28)29)48-20-18-24-9-8-19-37-22-24;1-31(2,3)27-19-28(35-30(41)34-24-10-14-26(15-11-24)44-18-16-22-7-6-17-33-20-22)39(36-27)25-12-8-23(9-13-25)21-38-32(4,5)29(40)37-45(38,42)43/h6-17,19,21-22H,18,20,23H2,1-5H3,(H,41,44)(H2,38,39,45);6-15,17,19-20H,16,18,21H2,1-5H3,(H,37,40)(H2,34,35,41).

What are the key properties of 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea?

1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea has a molecular weight of 1313.58 g/mol, XLogP of 10.72, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)phenyl]urea is sourced from PubChem (CID 158346622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).