N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H12ClF3N4O4S — CID 4559069

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(C2COc3ccccc3O2)o1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H12ClF3N4O4S/c19-10-5-9(18(20,21)22)6-23-15(10)24-14(27)8-31-17-26-25-16(30-17)13-7-28-11-3-1-2-4-12(11)29-13/h1-6,13H,7-8H2,(H,23,24,27)
InChIKeyJTUNAGDVWBDYAP-UHFFFAOYSA-N
MW472.83 g/mol
LogP4.38
Rot. Bonds5

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4559069) has the molecular formula C18H12ClF3N4O4S and a molecular weight of 472.83 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4559069
Molecular FormulaC18H12ClF3N4O4S
Molecular Weight472.83 g/mol
Exact Mass472.02
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(C2COc3ccccc3O2)o1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H12ClF3N4O4S/c19-10-5-9(18(20,21)22)6-23-15(10)24-14(27)8-31-17-26-25-16(30-17)13-7-28-11-3-1-2-4-12(11)29-13/h1-6,13H,7-8H2,(H,23,24,27)
InChIKeyJTUNAGDVWBDYAP-UHFFFAOYSA-N
XLogP4.38
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.83
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 43952827
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43952803
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 43952799
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 93235920
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43952811
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 43952797
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyridin-2-ylsulfanylacetamide
CID 2464434
N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 43031702
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155879
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41208560
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 27953190

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4559069) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(C2COc3ccccc3O2)o1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is JTUNAGDVWBDYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O4S/c19-10-5-9(18(20,21)22)6-23-15(10)24-14(27)8-31-17-26-25-16(30-17)13-7-28-11-3-1-2-4-12(11)29-13/h1-6,13H,7-8H2,(H,23,24,27).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 472.83 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4559069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).