1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

C19H25N3O3S — CID 125447863

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 125447863) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• PubChem CID: 125447863
• Molecular Formula: C19H25N3O3S
• Molecular Weight: 375.49 g/mol
• Exact Mass: 375.16
• IUPAC Name: 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• SMILES: CCCc1nc(C)c(CNC(=O)N(C)C[C@@H]2COc3ccccc3O2)s1
• InChI: InChI=1S/C19H25N3O3S/c1-4-7-18-21-13(2)17(26-18)10-20-19(23)22(3)11-14-12-24-15-8-5-6-9-16(15)25-14/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,20,23)/t14-/m1/s1
• InChIKey: WXQOUEBFBVWAPD-CQSZACIVSA-N
• XLogP: 3.39
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.49
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea?

The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea (CID 125447863) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea.

What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea?

The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea is CCCc1nc(C)c(CNC(=O)N(C)C[C@@H]2COc3ccccc3O2)s1.

What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea?

The InChIKey is WXQOUEBFBVWAPD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-7-18-21-13(2)17(26-18)10-20-19(23)22(3)11-14-12-24-15-8-5-6-9-16(15)25-14/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,20,23)/t14-/m1/s1.

What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea?

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 375.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 125447863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).