1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea

C17H21N7O2S — CID 72875622

About 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea

1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 72875622) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea
• PubChem CID: 72875622
• Molecular Formula: C17H21N7O2S
• Molecular Weight: 387.47 g/mol
• Exact Mass: 387.15
• IUPAC Name: 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea
• SMILES: COc1cc(NC(=O)NCCc2nc(C(C)C)cs2)cc(-n2cnnn2)c1
• InChI: InChI=1S/C17H21N7O2S/c1-11(2)15-9-27-16(21-15)4-5-18-17(25)20-12-6-13(8-14(7-12)26-3)24-10-19-22-23-24/h6-11H,4-5H2,1-3H3,(H2,18,20,25)
• InChIKey: QIFFVRJHSKUDNK-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.47
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea?

The IUPAC name of 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea (CID 72875622) is 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea.

What is the SMILES notation for 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea?

The canonical SMILES for 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea is COc1cc(NC(=O)NCCc2nc(C(C)C)cs2)cc(-n2cnnn2)c1.

What is the InChIKey of 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea?

The InChIKey is QIFFVRJHSKUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-11(2)15-9-27-16(21-15)4-5-18-17(25)20-12-6-13(8-14(7-12)26-3)24-10-19-22-23-24/h6-11H,4-5H2,1-3H3,(H2,18,20,25).

What are the key properties of 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea?

1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 387.47 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 72875622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).