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

C33H37N7O5S — CID 24986961

About 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-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-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 24986961) has the molecular formula C33H37N7O5S and a molecular weight of 643.77 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-morpholin-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-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• PubChem CID: 24986961
• Molecular Formula: C33H37N7O5S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.26
• 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-morpholin-4-ylethoxy)naphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(Cn3sc(=O)[nH]c3=O)cc2)n1
• InChI: InChI=1S/C33H37N7O5S/c1-33(2,3)28-20-29(40(37-28)23-10-8-22(9-11-23)21-39-31(42)36-32(43)46-39)35-30(41)34-26-12-13-27(25-7-5-4-6-24(25)26)45-19-16-38-14-17-44-18-15-38/h4-13,20H,14-19,21H2,1-3H3,(H2,34,35,41)(H,36,42,43)
• InChIKey: KHRBGOPZTORVKT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 135.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-morpholin-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-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 24986961) is 1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-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-morpholin-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-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)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-morpholin-4-ylethoxy)naphthalen-1-yl]urea?

The InChIKey is KHRBGOPZTORVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5S/c1-33(2,3)28-20-29(40(37-28)23-10-8-22(9-11-23)21-39-31(42)36-32(43)46-39)35-30(41)34-26-12-13-27(25-7-5-4-6-24(25)26)45-19-16-38-14-17-44-18-15-38/h4-13,20H,14-19,21H2,1-3H3,(H2,34,35,41)(H,36,42,43).

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-morpholin-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-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 643.77 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 24986961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).