1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H20F3N5OS — CID 112807733

IUPAC1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc4nc(N5CCCC5)sc4c3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N5OS/c1-14-4-7-16(8-5-14)31-20(23(24,25)26)17(13-27-31)21(32)28-15-6-9-18-19(12-15)33-22(29-18)30-10-2-3-11-30/h4-9,12-13H,2-3,10-11H2,1H3,(H,28,32)
InChIKeyGOYPKLHHKVQVNX-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.66
Rot. Bonds4

About 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112807733) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID112807733
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc4nc(N5CCCC5)sc4c3)c2C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N5OS/c1-14-4-7-16(8-5-14)31-20(23(24,25)26)17(13-27-31)21(32)28-15-6-9-18-19(12-15)33-22(29-18)30-10-2-3-11-30/h4-9,12-13H,2-3,10-11H2,1H3,(H,28,32)
InChIKeyGOYPKLHHKVQVNX-UHFFFAOYSA-N
XLogP5.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465714
N-(4-methylphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 46261514
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
N-(4-carbamoylphenyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51285149
2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 42013873
2-methyl-5-(methylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24613183
N-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55463902
1-(4-methylphenyl)-5-(trifluoromethyl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 78863919
N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55856740
N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55613253
(2R)-2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 119839191
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112807733) is 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3ccc4nc(N5CCCC5)sc4c3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GOYPKLHHKVQVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c1-14-4-7-16(8-5-14)31-20(23(24,25)26)17(13-27-31)21(32)28-15-6-9-18-19(12-15)33-22(29-18)30-10-2-3-11-30/h4-9,12-13H,2-3,10-11H2,1H3,(H,28,32).
What are the key properties of 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112807733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).