3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide

C21H17F3N4OS2 — CID 5129411

IUPAC3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3nc4c(s3)CCCC4)cc12
InChIInChI=1S/C21H17F3N4OS2/c1-11-14-10-17(18(29)26-20-25-15-7-2-3-8-16(15)31-20)30-19(14)28(27-11)13-6-4-5-12(9-13)21(22,23)24/h4-6,9-10H,2-3,7-8H2,1H3,(H,25,26,29)
InChIKeyAHRXPVIPSNOTKK-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.00
Rot. Bonds3

About 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide

3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 5129411) has the molecular formula C21H17F3N4OS2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID5129411
Molecular FormulaC21H17F3N4OS2
Molecular Weight462.52 g/mol
Exact Mass462.08
IUPAC Name3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3nc4c(s3)CCCC4)cc12
InChIInChI=1S/C21H17F3N4OS2/c1-11-14-10-17(18(29)26-20-25-15-7-2-3-8-16(15)31-20)30-19(14)28(27-11)13-6-4-5-12(9-13)21(22,23)24/h4-6,9-10H,2-3,7-8H2,1H3,(H,25,26,29)
InChIKeyAHRXPVIPSNOTKK-UHFFFAOYSA-N
XLogP6.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2316216
N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 3907161
N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 2377131
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46565001
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2008259
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 56809268
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 35340966
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112824562
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2328097
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 17191257
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-methyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 33041157

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 5129411) is 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3nc4c(s3)CCCC4)cc12.
What is the InChIKey of 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is AHRXPVIPSNOTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS2/c1-11-14-10-17(18(29)26-20-25-15-7-2-3-8-16(15)31-20)30-19(14)28(27-11)13-6-4-5-12(9-13)21(22,23)24/h4-6,9-10H,2-3,7-8H2,1H3,(H,25,26,29).
What are the key properties of 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 5129411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).