1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

C21H28N4O2S — CID 86880052

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (PubChem CID 86880052) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
• PubChem CID: 86880052
• Molecular Formula: C21H28N4O2S
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.19
• IUPAC Name: 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
• SMILES: CC(C)(C)c1nc(CNC(=O)NCc2cccc(CN3CCCC3=O)c2)cs1
• InChI: InChI=1S/C21H28N4O2S/c1-21(2,3)19-24-17(14-28-19)12-23-20(27)22-11-15-6-4-7-16(10-15)13-25-9-5-8-18(25)26/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3,(H2,22,23,27)
• InChIKey: NZSCJAGFQNMFPD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?

The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea (CID 86880052) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea.

What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?

The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is CC(C)(C)c1nc(CNC(=O)NCc2cccc(CN3CCCC3=O)c2)cs1.

What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?

The InChIKey is NZSCJAGFQNMFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-21(2,3)19-24-17(14-28-19)12-23-20(27)22-11-15-6-4-7-16(10-15)13-25-9-5-8-18(25)26/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3,(H2,22,23,27).

What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea?

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 400.55 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 86880052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).