1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea

C21H30N8O4S2 — CID 87230009

About 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea

1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea (PubChem CID 87230009) has the molecular formula C21H30N8O4S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
• PubChem CID: 87230009
• Molecular Formula: C21H30N8O4S2
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.18
• IUPAC Name: 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ncc(C(CCN(C)C)S(=O)(=O)c3nn[nH]n3)s2)c(OCC(C)C)c1
• InChI: InChI=1S/C21H30N8O4S2/c1-13(2)12-33-16-10-14(3)6-7-15(16)23-19(30)24-20-22-11-17(34-20)18(8-9-29(4)5)35(31,32)21-25-27-28-26-21/h6-7,10-11,13,18H,8-9,12H2,1-5H3,(H2,22,23,24,30)(H,25,26,27,28)
• InChIKey: PKEPOPUHSCRCDT-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?

The IUPAC name of 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea (CID 87230009) is 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea.

What is the SMILES notation for 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?

The canonical SMILES for 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea is Cc1ccc(NC(=O)Nc2ncc(C(CCN(C)C)S(=O)(=O)c3nn[nH]n3)s2)c(OCC(C)C)c1.

What is the InChIKey of 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?

The InChIKey is PKEPOPUHSCRCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O4S2/c1-13(2)12-33-16-10-14(3)6-7-15(16)23-19(30)24-20-22-11-17(34-20)18(8-9-29(4)5)35(31,32)21-25-27-28-26-21/h6-7,10-11,13,18H,8-9,12H2,1-5H3,(H2,22,23,24,30)(H,25,26,27,28).

What are the key properties of 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?

1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea has a molecular weight of 522.66 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(dimethylamino)-1-(2H-tetrazol-5-ylsulfonyl)propyl]-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea is sourced from PubChem (CID 87230009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).