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

C28H30N6O4S — CID 68585105

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

1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 68585105) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
• PubChem CID: 68585105
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
• SMILES: CC1C(=O)NS(=O)(=O)N1Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
• InChI: InChI=1S/C28H30N6O4S/c1-18-26(35)32-39(37,38)33(18)17-19-9-7-12-21(15-19)34-25(16-24(31-34)28(2,3)4)30-27(36)29-23-14-8-11-20-10-5-6-13-22(20)23/h5-16,18H,17H2,1-4H3,(H,32,35)(H2,29,30,36)
• InChIKey: VODQWILFGYRZFO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 68585105) is 1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

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

The canonical SMILES for 1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is CC1C(=O)NS(=O)(=O)N1Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1.

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

The InChIKey is VODQWILFGYRZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-18-26(35)32-39(37,38)33(18)17-19-9-7-12-21(15-19)34-25(16-24(31-34)28(2,3)4)30-27(36)29-23-14-8-11-20-10-5-6-13-22(20)23/h5-16,18H,17H2,1-4H3,(H,32,35)(H2,29,30,36).

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

1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 546.65 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 68585105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).