1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea

C21H19F4N5O2S — CID 178113668

IUPAC1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESC[C@@H]1CN[C@@](c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)(C(F)(F)F)C(=O)N1C
InChIInChI=1S/C21H19F4N5O2S/c1-11-10-26-20(21(23,24)25,17(31)30(11)2)12-3-8-15-16(9-12)33-19(28-15)29-18(32)27-14-6-4-13(22)5-7-14/h3-9,11,26H,10H2,1-2H3,(H2,27,28,29,32)/t11-,20-/m1/s1
InChIKeyBVYPMWGXOGBSRP-BIBXISHDSA-N
MW481.48 g/mol
LogP4.29
Rot. Bonds3

About 1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea

1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 178113668) has the molecular formula C21H19F4N5O2S and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
PubChem CID178113668
Molecular FormulaC21H19F4N5O2S
Molecular Weight481.48 g/mol
Exact Mass481.12
IUPAC Name1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESC[C@@H]1CN[C@@](c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)(C(F)(F)F)C(=O)N1C
InChIInChI=1S/C21H19F4N5O2S/c1-11-10-26-20(21(23,24)25,17(31)30(11)2)12-3-8-15-16(9-12)33-19(28-15)29-18(32)27-14-6-4-13(22)5-7-14/h3-9,11,26H,10H2,1-2H3,(H2,27,28,29,32)/t11-,20-/m1/s1
InChIKeyBVYPMWGXOGBSRP-BIBXISHDSA-N
XLogP4.29
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113615
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
1-[6-[4-(2-fluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113573
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-(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
N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
CID 178113553
1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113586
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-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 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) is 1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea is C[C@@H]1CN[C@@](c2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)(C(F)(F)F)C(=O)N1C.
What is the InChIKey of 1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is BVYPMWGXOGBSRP-BIBXISHDSA-N. The full InChI is InChI=1S/C21H19F4N5O2S/c1-11-10-26-20(21(23,24)25,17(31)30(11)2)12-3-8-15-16(9-12)33-19(28-15)29-18(32)27-14-6-4-13(22)5-7-14/h3-9,11,26H,10H2,1-2H3,(H2,27,28,29,32)/t11-,20-/m1/s1.
What are the key properties of 1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea?
1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 481.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 178113668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).