3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C27H24F2N6OS — CID 56966819

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(NCC(F)F)CC5)c3)c2)cc1
InChIInChI=1S/C27H24F2N6OS/c28-25(29)14-31-22-8-9-23-24(11-22)37-27(33-23)34-26(36)20-3-1-2-18(10-20)15-35-16-21(13-32-35)19-6-4-17(12-30)5-7-19/h1-7,10,13,16,22,25,31H,8-9,11,14-15H2,(H,33,34,36)
InChIKeyOJIPNZNSTUBECD-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.89
Rot. Bonds8

About 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56966819) has the molecular formula C27H24F2N6OS and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56966819
Molecular FormulaC27H24F2N6OS
Molecular Weight518.59 g/mol
Exact Mass518.17
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(NCC(F)F)CC5)c3)c2)cc1
InChIInChI=1S/C27H24F2N6OS/c28-25(29)14-31-22-8-9-23-24(11-22)37-27(33-23)34-26(36)20-3-1-2-18(10-20)15-35-16-21(13-32-35)19-6-4-17(12-30)5-7-19/h1-7,10,13,16,22,25,31H,8-9,11,14-15H2,(H,33,34,36)
InChIKeyOJIPNZNSTUBECD-UHFFFAOYSA-N
XLogP4.89
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56966819) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(NCC(F)F)CC5)c3)c2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is OJIPNZNSTUBECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6OS/c28-25(29)14-31-22-8-9-23-24(11-22)37-27(33-23)34-26(36)20-3-1-2-18(10-20)15-35-16-21(13-32-35)19-6-4-17(12-30)5-7-19/h1-7,10,13,16,22,25,31H,8-9,11,14-15H2,(H,33,34,36).
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 518.59 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,2-difluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56966819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).