1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H24F3N5O4S — CID 137483120

About 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 137483120) has the molecular formula C21H24F3N5O4S and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 137483120
• Molecular Formula: C21H24F3N5O4S
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.15
• IUPAC Name: 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)cnc1N1CCCOCC1
• InChI: InChI=1S/C21H24F3N5O4S/c22-21(23,24)14-3-1-4-16(11-14)26-20(30)27-18-12-17(34(31,32)28-15-5-6-15)13-25-19(18)29-7-2-9-33-10-8-29/h1,3-4,11-13,15,28H,2,5-10H2,(H2,26,27,30)
• InChIKey: LZDYCBDDQCETMS-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 137483120) is 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)cnc1N1CCCOCC1.

What is the InChIKey of 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is LZDYCBDDQCETMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4S/c22-21(23,24)14-3-1-4-16(11-14)26-20(30)27-18-12-17(34(31,32)28-15-5-6-15)13-25-19(18)29-7-2-9-33-10-8-29/h1,3-4,11-13,15,28H,2,5-10H2,(H2,26,27,30).

What are the key properties of 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 499.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(cyclopropylsulfamoyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 137483120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).