1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea

C18H23N3O2S — CID 97242427

About 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea

1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 97242427) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea
• PubChem CID: 97242427
• Molecular Formula: C18H23N3O2S
• Molecular Weight: 345.47 g/mol
• Exact Mass: 345.15
• IUPAC Name: 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea
• SMILES: CCc1cnc(CCNC(=O)N[C@H](C)[C@@H]2COc3ccccc32)s1
• InChI: InChI=1S/C18H23N3O2S/c1-3-13-10-20-17(24-13)8-9-19-18(22)21-12(2)15-11-23-16-7-5-4-6-14(15)16/h4-7,10,12,15H,3,8-9,11H2,1-2H3,(H2,19,21,22)/t12-,15+/m1/s1
• InChIKey: QHLLKHGQZLMWNV-DOMZBBRYSA-N
• XLogP: 3.11
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea?

The IUPAC name of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea (CID 97242427) is 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea.

What is the SMILES notation for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea?

The canonical SMILES for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea is CCc1cnc(CCNC(=O)N[C@H](C)[C@@H]2COc3ccccc32)s1.

What is the InChIKey of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea?

The InChIKey is QHLLKHGQZLMWNV-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-13-10-20-17(24-13)8-9-19-18(22)21-12(2)15-11-23-16-7-5-4-6-14(15)16/h4-7,10,12,15H,3,8-9,11H2,1-2H3,(H2,19,21,22)/t12-,15+/m1/s1.

What are the key properties of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea?

1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 345.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 97242427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).