N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide

C23H21F3N2OS — CID 170294053

IUPACN-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2sc(C3CC4(CC(NC(=O)c5cccc(C(F)(F)F)c5)C4)C3)nc2c1
InChIInChI=1S/C23H21F3N2OS/c1-13-5-6-19-18(7-13)28-21(30-19)15-9-22(10-15)11-17(12-22)27-20(29)14-3-2-4-16(8-14)23(24,25)26/h2-8,15,17H,9-12H2,1H3,(H,27,29)
InChIKeyOOWPIIMYZURHAH-UHFFFAOYSA-N
MW430.50 g/mol
LogP6.08
Rot. Bonds3

About N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide

N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 170294053) has the molecular formula C23H21F3N2OS and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID170294053
Molecular FormulaC23H21F3N2OS
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC NameN-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2sc(C3CC4(CC(NC(=O)c5cccc(C(F)(F)F)c5)C4)C3)nc2c1
InChIInChI=1S/C23H21F3N2OS/c1-13-5-6-19-18(7-13)28-21(30-19)15-9-22(10-15)11-17(12-22)27-20(29)14-3-2-4-16(8-14)23(24,25)26/h2-8,15,17H,9-12H2,1H3,(H,27,29)
InChIKeyOOWPIIMYZURHAH-UHFFFAOYSA-N
XLogP6.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
CID 170294242
N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide
CID 168664505
N-[(3S)-6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl]-3-(trifluoromethyl)benzamide
CID 1489343
N-(3,3-difluorocyclobutyl)-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 164874866
N-[4-[amino-(4-methylphenyl)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide
CID 67186006
N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide
CID 166178058
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 3386091
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612
N-(3,3-difluorocyclobutyl)-2-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
CID 164875123
N-(4-aminocyclohexyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 119478233
N-(2-methylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 106995588
N-(7-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461424

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide (CID 170294053) is N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide is Cc1ccc2sc(C3CC4(CC(NC(=O)c5cccc(C(F)(F)F)c5)C4)C3)nc2c1.
What is the InChIKey of N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is OOWPIIMYZURHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2OS/c1-13-5-6-19-18(7-13)28-21(30-19)15-9-22(10-15)11-17(12-22)27-20(29)14-3-2-4-16(8-14)23(24,25)26/h2-8,15,17H,9-12H2,1H3,(H,27,29).
What are the key properties of N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide?
N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 430.50 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 170294053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).