2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C20H20F3N3O3S — CID 90864941

IUPAC2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCN(C(=O)Cc1sc(NC2CC3C=CC2C3)nc1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-26(13-4-6-14(7-5-13)29-20(21,22)23)17(27)10-16-18(28)25-19(30-16)24-15-9-11-2-3-12(15)8-11/h2-7,11-12,15,28H,8-10H2,1H3,(H,24,25)
InChIKeyBLDNSBLNXRKUSO-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.33
Rot. Bonds6

About 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 90864941) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID90864941
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCN(C(=O)Cc1sc(NC2CC3C=CC2C3)nc1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-26(13-4-6-14(7-5-13)29-20(21,22)23)17(27)10-16-18(28)25-19(30-16)24-15-9-11-2-3-12(15)8-11/h2-7,11-12,15,28H,8-10H2,1H3,(H,24,25)
InChIKeyBLDNSBLNXRKUSO-UHFFFAOYSA-N
XLogP4.33
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]acetamide
CID 91056826
2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-(1H-indazol-6-yl)acetamide
CID 91210018
2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]ethyl]-4-chloro-3-nitrobenzoic acid
CID 90765904
N-methyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1261087
N-cyclopropyl-N-methyl-4-(trifluoromethoxy)aniline
CID 174736613
2-[2-(2-bicyclo[2.2.1]hept-5-enylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)-N-methylacetamide
CID 135435810
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CID 38545209
3-[ethenylsulfonyl(methyl)amino]-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 170102245
N-ethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123473878
N-(4,6-dimethylpyrimidin-2-yl)-N-[4-(trifluoromethoxy)phenyl]cyclopropanecarboxamide
CID 3590115
N-[4-(1-adamantyloxy)phenyl]-N-methyl-2-phenylacetamide
CID 12510300
N-methyl-N-pyrrolidin-3-yl-2-[4-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 119554562

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 90864941) is 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide is CN(C(=O)Cc1sc(NC2CC3C=CC2C3)nc1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is BLDNSBLNXRKUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-26(13-4-6-14(7-5-13)29-20(21,22)23)17(27)10-16-18(28)25-19(30-16)24-15-9-11-2-3-12(15)8-11/h2-7,11-12,15,28H,8-10H2,1H3,(H,24,25).
What are the key properties of 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 439.46 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]hept-5-enylamino)-4-hydroxy-1,3-thiazol-5-yl]-N-methyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 90864941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).