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

C28H26F2N6OS — CID 56966897

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(CC(F)F)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1
InChIInChI=1S/C28H26F2N6OS/c1-35(17-26(29)30)23-9-10-24-25(12-23)38-28(33-24)34-27(37)21-4-2-3-19(11-21)15-36-16-22(14-32-36)20-7-5-18(13-31)6-8-20/h2-8,11,14,16,23,26H,9-10,12,15,17H2,1H3,(H,33,34,37)
InChIKeyNOCOEZJIXFIOMS-UHFFFAOYSA-N
MW532.62 g/mol
LogP5.23
Rot. Bonds8

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

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56966897) has the molecular formula C28H26F2N6OS and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-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-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56966897
Molecular FormulaC28H26F2N6OS
Molecular Weight532.62 g/mol
Exact Mass532.19
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(CC(F)F)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1
InChIInChI=1S/C28H26F2N6OS/c1-35(17-26(29)30)23-9-10-24-25(12-23)38-28(33-24)34-27(37)21-4-2-3-19(11-21)15-36-16-22(14-32-36)20-7-5-18(13-31)6-8-20/h2-8,11,14,16,23,26H,9-10,12,15,17H2,1H3,(H,33,34,37)
InChIKeyNOCOEZJIXFIOMS-UHFFFAOYSA-N
XLogP5.23
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
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-difluoroethyl(methyl)amino]-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-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56966897) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-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-difluoroethyl(methyl)amino]-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-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CN(CC(F)F)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is NOCOEZJIXFIOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6OS/c1-35(17-26(29)30)23-9-10-24-25(12-23)38-28(33-24)34-27(37)21-4-2-3-19(11-21)15-36-16-22(14-32-36)20-7-5-18(13-31)6-8-20/h2-8,11,14,16,23,26H,9-10,12,15,17H2,1H3,(H,33,34,37).
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2,2-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 532.62 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 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-difluoroethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56966897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).