(1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H15F3N2O2S — CID 155760957

IUPAC(1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@]1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H15F3N2O2S/c1-16(8-9-2-3-10(16)6-9)14(23)22-15-21-12-5-4-11(7-13(12)25-15)24-17(18,19)20/h2-5,7,9-10H,6,8H2,1H3,(H,21,22,23)/t9-,10+,16+/m1/s1
InChIKeyNJVYVCXEDURROY-LSYCYVAJSA-N
MW368.38 g/mol
LogP4.74
Rot. Bonds3

About (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 155760957) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID155760957
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC Name(1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC[C@]1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H15F3N2O2S/c1-16(8-9-2-3-10(16)6-9)14(23)22-15-21-12-5-4-11(7-13(12)25-15)24-17(18,19)20/h2-5,7,9-10H,6,8H2,1H3,(H,21,22,23)/t9-,10+,16+/m1/s1
InChIKeyNJVYVCXEDURROY-LSYCYVAJSA-N
XLogP4.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 148519618
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
(1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98892495
2-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclopropane-1-carboxamide
CID 42958187
cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 40646581
(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98122213
1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55823981
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 155760957) is (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is C[C@]1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NJVYVCXEDURROY-LSYCYVAJSA-N. The full InChI is InChI=1S/C17H15F3N2O2S/c1-16(8-9-2-3-10(16)6-9)14(23)22-15-21-12-5-4-11(7-13(12)25-15)24-17(18,19)20/h2-5,7,9-10H,6,8H2,1H3,(H,21,22,23)/t9-,10+,16+/m1/s1.
What are the key properties of (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 368.38 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 155760957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).