1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea

C22H19F4N5O2S — CID 178113709

IUPAC1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea
SMILESCN1C(=O)[C@](c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)(C(F)(F)F)NCC12CC2
InChIInChI=1S/C22H19F4N5O2S/c1-31-17(32)21(22(24,25)26,27-11-20(31)8-9-20)12-2-7-15-16(10-12)34-19(29-15)30-18(33)28-14-5-3-13(23)4-6-14/h2-7,10,27H,8-9,11H2,1H3,(H2,28,29,30,33)/t21-/m1/s1
InChIKeyNFTWJTPZEUKTOT-OAQYLSRUSA-N
MW493.49 g/mol
LogP4.43
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea

1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 178113709) has the molecular formula C22H19F4N5O2S and a molecular weight of 493.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID178113709
Molecular FormulaC22H19F4N5O2S
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC Name1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea
SMILESCN1C(=O)[C@](c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)(C(F)(F)F)NCC12CC2
InChIInChI=1S/C22H19F4N5O2S/c1-31-17(32)21(22(24,25)26,27-11-20(31)8-9-20)12-2-7-15-16(10-12)34-19(29-15)30-18(33)28-14-5-3-13(23)4-6-14/h2-7,10,27H,8-9,11H2,1H3,(H2,28,29,30,33)/t21-/m1/s1
InChIKeyNFTWJTPZEUKTOT-OAQYLSRUSA-N
XLogP4.43
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea with MolForge

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Related Compounds

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
1-[6-[4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113615
1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113668
1-[6-[4-(2-fluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113573
1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113623
1-(4-fluorophenyl)-3-[6-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113831
1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113586
N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
CID 178113553
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
CID 178113649
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113551
(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113804

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea (CID 178113709) is 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea is CN1C(=O)[C@](c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)(C(F)(F)F)NCC12CC2.
What is the InChIKey of 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is NFTWJTPZEUKTOT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19F4N5O2S/c1-31-17(32)21(22(24,25)26,27-11-20(31)8-9-20)12-2-7-15-16(10-12)34-19(29-15)30-18(33)28-14-5-3-13(23)4-6-14/h2-7,10,27H,8-9,11H2,1H3,(H2,28,29,30,33)/t21-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea?
1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 493.49 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[6-[(6R)-4-methyl-5-oxo-6-(trifluoromethyl)-4,7-diazaspiro[2.5]octan-6-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 178113709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).