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

C30H28F2N6OS — CID 56967095

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCCC(F)(F)C4)CC5)c3)c2)cc1
InChIInChI=1S/C30H28F2N6OS/c31-30(32)11-2-12-37(19-30)25-9-10-26-27(14-25)40-29(35-26)36-28(39)23-4-1-3-21(13-23)17-38-18-24(16-34-38)22-7-5-20(15-33)6-8-22/h1,3-8,13,16,18,25H,2,9-12,14,17,19H2,(H,35,36,39)
InChIKeyGNGCIBRRFKETOU-UHFFFAOYSA-N
MW558.66 g/mol
LogP5.77
Rot. Bonds6

About 3-[[4-(4-cyanophenyl)pyrazol-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)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56967095) has the molecular formula C30H28F2N6OS and a molecular weight of 558.66 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-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)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56967095
Molecular FormulaC30H28F2N6OS
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCCC(F)(F)C4)CC5)c3)c2)cc1
InChIInChI=1S/C30H28F2N6OS/c31-30(32)11-2-12-37(19-30)25-9-10-26-27(14-25)40-29(35-26)36-28(39)23-4-1-3-21(13-23)17-38-18-24(16-34-38)22-7-5-20(15-33)6-8-22/h1,3-8,13,16,18,25H,2,9-12,14,17,19H2,(H,35,36,39)
InChIKeyGNGCIBRRFKETOU-UHFFFAOYSA-N
XLogP5.77
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-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)pyrazol-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)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56967095) is 3-[[4-(4-cyanophenyl)pyrazol-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)pyrazol-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)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCCC(F)(F)C4)CC5)c3)c2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is GNGCIBRRFKETOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6OS/c31-30(32)11-2-12-37(19-30)25-9-10-26-27(14-25)40-29(35-26)36-28(39)23-4-1-3-21(13-23)17-38-18-24(16-34-38)22-7-5-20(15-33)6-8-22/h1,3-8,13,16,18,25H,2,9-12,14,17,19H2,(H,35,36,39).
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-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)pyrazol-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 558.66 g/mol, XLogP of 5.77, 6 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-(3,3-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56967095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).