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

C29H27F2N7OS — CID 56967096

IUPAC3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCCC(F)(F)C4)CC5)c3)nn2)cc1
InChIInChI=1S/C29H27F2N7OS/c30-29(31)11-2-12-37(18-29)23-9-10-24-26(14-23)40-28(33-24)34-27(39)22-4-1-3-20(13-22)16-38-17-25(35-36-38)21-7-5-19(15-32)6-8-21/h1,3-8,13,17,23H,2,9-12,14,16,18H2,(H,33,34,39)
InChIKeyDSSFHMUZMLEFKY-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.16
Rot. Bonds6

About 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-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-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56967096) 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-(3,3-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-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56967096
Molecular FormulaC29H27F2N7OS
Molecular Weight559.65 g/mol
Exact Mass559.20
IUPAC Name3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCCC(F)(F)C4)CC5)c3)nn2)cc1
InChIInChI=1S/C29H27F2N7OS/c30-29(31)11-2-12-37(18-29)23-9-10-24-26(14-23)40-28(33-24)34-27(39)22-4-1-3-20(13-22)16-38-17-25(35-36-38)21-7-5-19(15-32)6-8-21/h1,3-8,13,17,23H,2,9-12,14,16,18H2,(H,33,34,39)
InChIKeyDSSFHMUZMLEFKY-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

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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-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-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56967096) is 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-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-(3,3-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-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCCC(F)(F)C4)CC5)c3)nn2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is DSSFHMUZMLEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7OS/c30-29(31)11-2-12-37(18-29)23-9-10-24-26(14-23)40-28(33-24)34-27(39)22-4-1-3-20(13-22)16-38-17-25(35-36-38)21-7-5-19(15-32)6-8-21/h1,3-8,13,17,23H,2,9-12,14,16,18H2,(H,33,34,39).
What are the key properties of 3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-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-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-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56967096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).