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

C35H37N7O5S — CID 142921239

About 1-[3-tert-butyl-1-[4-[(3-methyl-1,1,4-trioxo-1,2,5-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-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 142921239) has the molecular formula C35H37N7O5S and a molecular weight of 667.79 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[(3-methyl-1,1,4-trioxo-1,2,5-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-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
• PubChem CID: 142921239
• Molecular Formula: C35H37N7O5S
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.26
• IUPAC Name: 1-[3-tert-butyl-1-[4-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
• SMILES: CC1C(=O)NS(=O)(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
• InChI: InChI=1S/C35H37N7O5S/c1-23-33(43)40-48(45,46)41(23)22-25-9-11-26(12-10-25)42-32(21-31(39-42)35(2,3)4)38-34(44)37-29-13-14-30(28-8-6-5-7-27(28)29)47-20-17-24-15-18-36-19-16-24/h5-16,18-19,21,23H,17,20,22H2,1-4H3,(H,40,43)(H2,37,38,44)
• InChIKey: FWMFAZUSWAZREJ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[(3-methyl-1,1,4-trioxo-1,2,5-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-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea (CID 142921239) is 1-[3-tert-butyl-1-[4-[(3-methyl-1,1,4-trioxo-1,2,5-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-methyl-1,1,4-trioxo-1,2,5-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-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea is CC1C(=O)NS(=O)(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1.

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

The InChIKey is FWMFAZUSWAZREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O5S/c1-23-33(43)40-48(45,46)41(23)22-25-9-11-26(12-10-25)42-32(21-31(39-42)35(2,3)4)38-34(44)37-29-13-14-30(28-8-6-5-7-27(28)29)47-20-17-24-15-18-36-19-16-24/h5-16,18-19,21,23H,17,20,22H2,1-4H3,(H,40,43)(H2,37,38,44).

What are the key properties of 1-[3-tert-butyl-1-[4-[(3-methyl-1,1,4-trioxo-1,2,5-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-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 667.79 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 142921239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).