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

C21H17F6N5O2S — CID 178113623

IUPAC1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc2ccc(C3(C(F)(F)F)NCCN(CC(F)F)C3=O)cc2s1
InChIInChI=1S/C21H17F6N5O2S/c22-12-2-4-13(5-3-12)29-18(34)31-19-30-14-6-1-11(9-15(14)35-19)20(21(25,26)27)17(33)32(8-7-28-20)10-16(23)24/h1-6,9,16,28H,7-8,10H2,(H2,29,30,31,34)
InChIKeyRCENYTHATOGAES-UHFFFAOYSA-N
MW517.46 g/mol
LogP4.53
Rot. Bonds5

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

1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 178113623) has the molecular formula C21H17F6N5O2S and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
PubChem CID178113623
Molecular FormulaC21H17F6N5O2S
Molecular Weight517.46 g/mol
Exact Mass517.10
IUPAC Name1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc2ccc(C3(C(F)(F)F)NCCN(CC(F)F)C3=O)cc2s1
InChIInChI=1S/C21H17F6N5O2S/c22-12-2-4-13(5-3-12)29-18(34)31-19-30-14-6-1-11(9-15(14)35-19)20(21(25,26)27)17(33)32(8-7-28-20)10-16(23)24/h1-6,9,16,28H,7-8,10H2,(H2,29,30,31,34)
InChIKeyRCENYTHATOGAES-UHFFFAOYSA-N
XLogP4.53
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4,5-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-(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-(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-(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-(4-methyl-3,6-dioxopiperazin-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113831
(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
(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113480
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea (CID 178113623) is 1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1nc2ccc(C3(C(F)(F)F)NCCN(CC(F)F)C3=O)cc2s1.
What is the InChIKey of 1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is RCENYTHATOGAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O2S/c22-12-2-4-13(5-3-12)29-18(34)31-19-30-14-6-1-11(9-15(14)35-19)20(21(25,26)27)17(33)32(8-7-28-20)10-16(23)24/h1-6,9,16,28H,7-8,10H2,(H2,29,30,31,34).
What are the key properties of 1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea?
1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 517.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2,2-difluoroethyl)-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 178113623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).