N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C16H20F3N3O2S — CID 136797658

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1)C1CC2CCC1C2
InChIInChI=1S/C16H20F3N3O2S/c1-8(11-5-9-2-3-10(11)4-9)20-14(24)7-25-15-21-12(16(17,18)19)6-13(23)22-15/h6,8-11H,2-5,7H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyOSLGXUAAMMAJHQ-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.82
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136797658) has the molecular formula C16H20F3N3O2S and a molecular weight of 375.42 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136797658
Molecular FormulaC16H20F3N3O2S
Molecular Weight375.42 g/mol
Exact Mass375.12
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1)C1CC2CCC1C2
InChIInChI=1S/C16H20F3N3O2S/c1-8(11-5-9-2-3-10(11)4-9)20-14(24)7-25-15-21-12(16(17,18)19)6-13(23)22-15/h6,8-11H,2-5,7H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyOSLGXUAAMMAJHQ-UHFFFAOYSA-N
XLogP2.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 98292521
N-cyclopentyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135561678
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 129375120
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 5114597
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 129376220
N,N-bis(2-methylpropyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136797616
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43028981
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 98410308
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2369811
3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66136047

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136797658) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is CC(NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is OSLGXUAAMMAJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2S/c1-8(11-5-9-2-3-10(11)4-9)20-14(24)7-25-15-21-12(16(17,18)19)6-13(23)22-15/h6,8-11H,2-5,7H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 375.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136797658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).