N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

C21H19F3N2O2S — CID 60564434

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESCc1ccc2nc(NC(=O)C3(c4cccc(C(F)(F)F)c4)CCOCC3)sc2c1
InChIInChI=1S/C21H19F3N2O2S/c1-13-5-6-16-17(11-13)29-19(25-16)26-18(27)20(7-9-28-10-8-20)14-3-2-4-15(12-14)21(22,23)24/h2-6,11-12H,7-10H2,1H3,(H,25,26,27)
InChIKeyMVYPJYQESHFJKF-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.31
Rot. Bonds3

About N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (PubChem CID 60564434) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
PubChem CID60564434
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESCc1ccc2nc(NC(=O)C3(c4cccc(C(F)(F)F)c4)CCOCC3)sc2c1
InChIInChI=1S/C21H19F3N2O2S/c1-13-5-6-16-17(11-13)29-19(25-16)26-18(27)20(7-9-28-10-8-20)14-3-2-4-15(12-14)21(22,23)24/h2-6,11-12H,7-10H2,1H3,(H,25,26,27)
InChIKeyMVYPJYQESHFJKF-UHFFFAOYSA-N
XLogP5.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 32618876
N-(1,3-benzothiazol-2-yl)-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 60564426
4-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxane-4-carboxamide
CID 121028810
N-(oxan-4-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71886913
N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 56523257
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 38907660
N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51091401
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 60567198
N-(2-ethoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51092273
4-(3-chlorophenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 60567460
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (CID 60564434) is N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is Cc1ccc2nc(NC(=O)C3(c4cccc(C(F)(F)F)c4)CCOCC3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The InChIKey is MVYPJYQESHFJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-13-5-6-16-17(11-13)29-19(25-16)26-18(27)20(7-9-28-10-8-20)14-3-2-4-15(12-14)21(22,23)24/h2-6,11-12H,7-10H2,1H3,(H,25,26,27).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 60564434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).