1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

C21H28N4O2S — CID 52534084

About 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (PubChem CID 52534084) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
• PubChem CID: 52534084
• Molecular Formula: C21H28N4O2S
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.19
• IUPAC Name: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
• SMILES: Cc1nc(-c2cccc(NC(=O)NC[C@@H]([C@H]3CCOC3)N3CCCC3)c2)cs1
• InChI: InChI=1S/C21H28N4O2S/c1-15-23-19(14-28-15)16-5-4-6-18(11-16)24-21(26)22-12-20(17-7-10-27-13-17)25-8-2-3-9-25/h4-6,11,14,17,20H,2-3,7-10,12-13H2,1H3,(H2,22,24,26)/t17-,20-/m0/s1
• InChIKey: XIMUDQHOUHAGHM-PXNSSMCTSA-N
• XLogP: 3.74
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?

The IUPAC name of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (CID 52534084) is 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.

What is the SMILES notation for 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?

The canonical SMILES for 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is Cc1nc(-c2cccc(NC(=O)NC[C@@H]([C@H]3CCOC3)N3CCCC3)c2)cs1.

What is the InChIKey of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?

The InChIKey is XIMUDQHOUHAGHM-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-23-19(14-28-15)16-5-4-6-18(11-16)24-21(26)22-12-20(17-7-10-27-13-17)25-8-2-3-9-25/h4-6,11,14,17,20H,2-3,7-10,12-13H2,1H3,(H2,22,24,26)/t17-,20-/m0/s1.

What are the key properties of 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?

1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 400.55 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 52534084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).