1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea

C23H21F4N5O3S — CID 178113666

About 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea

1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 178113666) has the molecular formula C23H21F4N5O3S and a molecular weight of 523.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 178113666
• Molecular Formula: C23H21F4N5O3S
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.13
• IUPAC Name: 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea
• SMILES: CN1C(=O)C(c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)(C(F)(F)F)NCC12CCOC2
• InChI: InChI=1S/C23H21F4N5O3S/c1-32-18(33)22(23(25,26)27,28-11-21(32)8-9-35-12-21)13-2-7-16-17(10-13)36-20(30-16)31-19(34)29-15-5-3-14(24)4-6-15/h2-7,10,28H,8-9,11-12H2,1H3,(H2,29,30,31,34)
• InChIKey: YJYKHPYCASLFCQ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea (CID 178113666) is 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea is CN1C(=O)C(c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)(C(F)(F)F)NCC12CCOC2.

What is the InChIKey of 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is YJYKHPYCASLFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3S/c1-32-18(33)22(23(25,26)27,28-11-21(32)8-9-35-12-21)13-2-7-16-17(10-13)36-20(30-16)31-19(34)29-15-5-3-14(24)4-6-15/h2-7,10,28H,8-9,11-12H2,1H3,(H2,29,30,31,34).

What are the key properties of 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea?

1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 523.51 g/mol, XLogP of 4.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[6-[6-methyl-7-oxo-8-(trifluoromethyl)-2-oxa-6,9-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 178113666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).