N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide

C14H9F3N6O3S — CID 139369973

IUPACN-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide
SMILESCS(=O)(=NC(=O)c1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ccncc1
InChIInChI=1S/C14H9F3N6O3S/c1-27(25,9-2-4-18-5-3-9)23-12(24)11-19-6-8(7-20-11)10-21-13(26-22-10)14(15,16)17/h2-7H,1H3
InChIKeyIURQTTNKMBUUDR-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.24
Rot. Bonds3

About N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide

N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide (PubChem CID 139369973) has the molecular formula C14H9F3N6O3S and a molecular weight of 398.33 g/mol. Its IUPAC name is N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide
PubChem CID139369973
Molecular FormulaC14H9F3N6O3S
Molecular Weight398.33 g/mol
Exact Mass398.04
IUPAC NameN-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide
SMILESCS(=O)(=NC(=O)c1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ccncc1
InChIInChI=1S/C14H9F3N6O3S/c1-27(25,9-2-4-18-5-3-9)23-12(24)11-19-6-8(7-20-11)10-21-13(26-22-10)14(15,16)17/h2-7H,1H3
InChIKeyIURQTTNKMBUUDR-UHFFFAOYSA-N
XLogP2.24
TPSA124.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
CID 146264395
N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370099
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
N-(methyl-oxo-propan-2-yl-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370013
N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 162532699
N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-7-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 162532736
methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279206
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
N-[methyl-oxo-(1,3-thiazol-2-yl)-λ6-sulfanylidene]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 155269172
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-2-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]acetamide
CID 162532721
N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139370028
N-(2-methoxyethyl-methyl-oxo-λ6-sulfanylidene)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 155269148

Frequently Asked Questions

What is the IUPAC name of N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide (CID 139369973) is N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide is CS(=O)(=NC(=O)c1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ccncc1.
What is the InChIKey of N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide?
The InChIKey is IURQTTNKMBUUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N6O3S/c1-27(25,9-2-4-18-5-3-9)23-12(24)11-19-6-8(7-20-11)10-21-13(26-22-10)14(15,16)17/h2-7H,1H3.
What are the key properties of N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide?
N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide has a molecular weight of 398.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 139369973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).