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

C30H28F2N6OS — CID 56966024

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)c2)cc1
InChIInChI=1S/C30H28F2N6OS/c31-30(32)10-12-37(13-11-30)25-8-9-26-27(15-25)40-29(35-26)36-28(39)23-3-1-2-21(14-23)18-38-19-24(17-34-38)22-6-4-20(16-33)5-7-22/h1-7,14,17,19,25H,8-13,15,18H2,(H,35,36,39)
InChIKeyLTLMNJFCCTYMQY-UHFFFAOYSA-N
MW558.66 g/mol
LogP5.77
Rot. Bonds6

About 3-[[4-(4-cyanophenyl)pyrazol-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)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56966024) 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-(4,4-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-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56966024
Molecular FormulaC30H28F2N6OS
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)c2)cc1
InChIInChI=1S/C30H28F2N6OS/c31-30(32)10-12-37(13-11-30)25-8-9-26-27(15-25)40-29(35-26)36-28(39)23-3-1-2-21(14-23)18-38-19-24(17-34-38)22-6-4-20(16-33)5-7-22/h1-7,14,17,19,25H,8-13,15,18H2,(H,35,36,39)
InChIKeyLTLMNJFCCTYMQY-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-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)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56966024) is 3-[[4-(4-cyanophenyl)pyrazol-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)pyrazol-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)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)c2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is LTLMNJFCCTYMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6OS/c31-30(32)10-12-37(13-11-30)25-8-9-26-27(15-25)40-29(35-26)36-28(39)23-3-1-2-21(14-23)18-38-19-24(17-34-38)22-6-4-20(16-33)5-7-22/h1-7,14,17,19,25H,8-13,15,18H2,(H,35,36,39).
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-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)pyrazol-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 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-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56966024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).