N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide

C14H12F5N3O2S — CID 151236696

IUPACN-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide
SMILESCCC(=S)N(Cc1ccc(-c2noc(C(F)(F)F)n2)c(F)c1F)OC
InChIInChI=1S/C14H12F5N3O2S/c1-3-9(25)22(23-2)6-7-4-5-8(11(16)10(7)15)12-20-13(24-21-12)14(17,18)19/h4-5H,3,6H2,1-2H3
InChIKeyNPKRXXXACNOWRY-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.13
Rot. Bonds5

About N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide

N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide (PubChem CID 151236696) has the molecular formula C14H12F5N3O2S and a molecular weight of 381.33 g/mol. Its IUPAC name is N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide.

Molecular Properties

Compound NameN-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide
PubChem CID151236696
Molecular FormulaC14H12F5N3O2S
Molecular Weight381.33 g/mol
Exact Mass381.06
IUPAC NameN-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide
SMILESCCC(=S)N(Cc1ccc(-c2noc(C(F)(F)F)n2)c(F)c1F)OC
InChIInChI=1S/C14H12F5N3O2S/c1-3-9(25)22(23-2)6-7-4-5-8(11(16)10(7)15)12-20-13(24-21-12)14(17,18)19/h4-5H,3,6H2,1-2H3
InChIKeyNPKRXXXACNOWRY-UHFFFAOYSA-N
XLogP4.13
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxycyclopropanecarboxamide
CID 155768929
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N,2-dimethoxypropanamide
CID 135283747
1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 158439305
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]propanamide
CID 159971292
2-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one
CID 137352844
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
N-[2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl]propanamide
CID 166653754
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
N,2-dimethoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]propanamide
CID 142423273
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide
CID 168862218
N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pent-4-enamide
CID 155768284
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779

Frequently Asked Questions

What is the IUPAC name of N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide?
The IUPAC name of N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide (CID 151236696) is N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide.
What is the SMILES notation for N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide?
The canonical SMILES for N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide is CCC(=S)N(Cc1ccc(-c2noc(C(F)(F)F)n2)c(F)c1F)OC.
What is the InChIKey of N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide?
The InChIKey is NPKRXXXACNOWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O2S/c1-3-9(25)22(23-2)6-7-4-5-8(11(16)10(7)15)12-20-13(24-21-12)14(17,18)19/h4-5H,3,6H2,1-2H3.
What are the key properties of N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide?
N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide has a molecular weight of 381.33 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,3-difluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methoxypropanethioamide is sourced from PubChem (CID 151236696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).