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

C29H27F2N7OS — CID 56966672

IUPAC3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-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)CC4)CC5)c3)nn2)cc1
InChIInChI=1S/C29H27F2N7OS/c30-29(31)10-12-37(13-11-29)23-8-9-24-26(15-23)40-28(33-24)34-27(39)22-3-1-2-20(14-22)17-38-18-25(35-36-38)21-6-4-19(16-32)5-7-21/h1-7,14,18,23H,8-13,15,17H2,(H,33,34,39)
InChIKeyDBNLYXRXLDHMBB-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.16
Rot. Bonds6

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

3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56966672) has the molecular formula C29H27F2N7OS and a molecular weight of 559.65 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56966672
Molecular FormulaC29H27F2N7OS
Molecular Weight559.65 g/mol
Exact Mass559.20
IUPAC Name3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-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)CC4)CC5)c3)nn2)cc1
InChIInChI=1S/C29H27F2N7OS/c30-29(31)10-12-37(13-11-29)23-8-9-24-26(15-23)40-28(33-24)34-27(39)22-3-1-2-20(14-22)17-38-18-25(35-36-38)21-6-4-19(16-32)5-7-21/h1-7,14,18,23H,8-13,15,17H2,(H,33,34,39)
InChIKeyDBNLYXRXLDHMBB-UHFFFAOYSA-N
XLogP5.16
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56966672) is 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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)CC4)CC5)c3)nn2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is DBNLYXRXLDHMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7OS/c30-29(31)10-12-37(13-11-29)23-8-9-24-26(15-23)40-28(33-24)34-27(39)22-3-1-2-20(14-22)17-38-18-25(35-36-38)21-6-4-19(16-32)5-7-21/h1-7,14,18,23H,8-13,15,17H2,(H,33,34,39).
What are the key properties of 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 559.65 g/mol, XLogP of 5.16, 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-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56966672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).