N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide

C22H30F2N2OS — CID 175935237

IUPACN-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide
SMILESCCCCCC(CC)c1nc2ccc(C(=O)NC3CCC(F)(F)CC3)cc2s1
InChIInChI=1S/C22H30F2N2OS/c1-3-5-6-7-15(4-2)21-26-18-9-8-16(14-19(18)28-21)20(27)25-17-10-12-22(23,24)13-11-17/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,25,27)
InChIKeyWBULMZHQNWNIIK-UHFFFAOYSA-N
MW408.56 g/mol
LogP6.68
Rot. Bonds8

About N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide

N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 175935237) has the molecular formula C22H30F2N2OS and a molecular weight of 408.56 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide
PubChem CID175935237
Molecular FormulaC22H30F2N2OS
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC NameN-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide
SMILESCCCCCC(CC)c1nc2ccc(C(=O)NC3CCC(F)(F)CC3)cc2s1
InChIInChI=1S/C22H30F2N2OS/c1-3-5-6-7-15(4-2)21-26-18-9-8-16(14-19(18)28-21)20(27)25-17-10-12-22(23,24)13-11-17/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,25,27)
InChIKeyWBULMZHQNWNIIK-UHFFFAOYSA-N
XLogP6.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide 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 N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide (CID 175935237) is N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide is CCCCCC(CC)c1nc2ccc(C(=O)NC3CCC(F)(F)CC3)cc2s1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is WBULMZHQNWNIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N2OS/c1-3-5-6-7-15(4-2)21-26-18-9-8-16(14-19(18)28-21)20(27)25-17-10-12-22(23,24)13-11-17/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,25,27).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide?
N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 408.56 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 175935237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).