N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide

C23H19FN4OS2 — CID 41439809

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)Cc3nc4ccccc4s3)cc12
InChIInChI=1S/C23H19FN4OS2/c1-14-17-11-20(31-23(17)28(26-14)12-15-7-9-16(24)10-8-15)22(29)27(2)13-21-25-18-5-3-4-6-19(18)30-21/h3-11H,12-13H2,1-2H3
InChIKeyYLGVKMLYQUAGKL-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.48
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 41439809) has the molecular formula C23H19FN4OS2 and a molecular weight of 450.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID41439809
Molecular FormulaC23H19FN4OS2
Molecular Weight450.56 g/mol
Exact Mass450.10
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)Cc3nc4ccccc4s3)cc12
InChIInChI=1S/C23H19FN4OS2/c1-14-17-11-20(31-23(17)28(26-14)12-15-7-9-16(24)10-8-15)22(29)27(2)13-21-25-18-5-3-4-6-19(18)30-21/h3-11H,12-13H2,1-2H3
InChIKeyYLGVKMLYQUAGKL-UHFFFAOYSA-N
XLogP5.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 2576373
1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-(4-methylpentan-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 46580894
N-(benzimidazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 35983611
N-(3-amino-3-oxopropyl)-1-benzyl-N-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17483240
N-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7960954
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17423880
(3,3-dimethyl-2-oxobutyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633622
1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 78838309
1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide
CID 26179859
[2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633558

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide (CID 41439809) is N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)Cc3nc4ccccc4s3)cc12.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is YLGVKMLYQUAGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS2/c1-14-17-11-20(31-23(17)28(26-14)12-15-7-9-16(24)10-8-15)22(29)27(2)13-21-25-18-5-3-4-6-19(18)30-21/h3-11H,12-13H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-N,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 41439809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).