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

C28H25F2N7OS — CID 56967098

IUPAC3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)C4)CC5)c3)nn2)cc1
InChIInChI=1S/C28H25F2N7OS/c29-28(30)10-11-36(17-28)22-8-9-23-25(13-22)39-27(32-23)33-26(38)21-3-1-2-19(12-21)15-37-16-24(34-35-37)20-6-4-18(14-31)5-7-20/h1-7,12,16,22H,8-11,13,15,17H2,(H,32,33,38)
InChIKeyWGDNJBVYDJYNQE-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.77
Rot. Bonds6

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

3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56967098) has the molecular formula C28H25F2N7OS and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56967098
Molecular FormulaC28H25F2N7OS
Molecular Weight545.62 g/mol
Exact Mass545.18
IUPAC Name3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)C4)CC5)c3)nn2)cc1
InChIInChI=1S/C28H25F2N7OS/c29-28(30)10-11-36(17-28)22-8-9-23-25(13-22)39-27(32-23)33-26(38)21-3-1-2-19(12-21)15-37-16-24(34-35-37)20-6-4-18(14-31)5-7-20/h1-7,12,16,22H,8-11,13,15,17H2,(H,32,33,38)
InChIKeyWGDNJBVYDJYNQE-UHFFFAOYSA-N
XLogP4.77
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56967098) is 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)C4)CC5)c3)nn2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is WGDNJBVYDJYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7OS/c29-28(30)10-11-36(17-28)22-8-9-23-25(13-22)39-27(32-23)33-26(38)21-3-1-2-19(12-21)15-37-16-24(34-35-37)20-6-4-18(14-31)5-7-20/h1-7,12,16,22H,8-11,13,15,17H2,(H,32,33,38).
What are the key properties of 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 545.62 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56967098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).