N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H13F4N5OS — CID 91360985

IUPACN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)N1CCN=C1S2)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C20H13F4N5OS/c21-11-1-4-13(5-2-11)29-17(20(22,23)24)14(10-26-29)18(30)27-12-3-6-16-15(9-12)28-8-7-25-19(28)31-16/h1-6,9-10H,7-8H2,(H,27,30)
InChIKeyGGARSMHWOCCOHT-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.56
Rot. Bonds3

About N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 91360985) has the molecular formula C20H13F4N5OS and a molecular weight of 447.42 g/mol. Its IUPAC name is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID91360985
Molecular FormulaC20H13F4N5OS
Molecular Weight447.42 g/mol
Exact Mass447.08
IUPAC NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)N1CCN=C1S2)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C20H13F4N5OS/c21-11-1-4-13(5-2-11)29-17(20(22,23)24)14(10-26-29)18(30)27-12-3-6-16-15(9-12)28-8-7-25-19(28)31-16/h1-6,9-10H,7-8H2,(H,27,30)
InChIKeyGGARSMHWOCCOHT-UHFFFAOYSA-N
XLogP4.56
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31784434
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165
1-(4-chlorophenyl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55817606
N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465714
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91135448
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55856740
N-(4-carbamoylphenyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51285149
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
CID 17385955

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 91360985) is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc2c(c1)N1CCN=C1S2)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GGARSMHWOCCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5OS/c21-11-1-4-13(5-2-11)29-17(20(22,23)24)14(10-26-29)18(30)27-12-3-6-16-15(9-12)28-8-7-25-19(28)31-16/h1-6,9-10H,7-8H2,(H,27,30).
What are the key properties of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 91360985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).