N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C15H16ClN3O4S2 — CID 45351912

IUPACN-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(C2CCS(=O)(=O)C2)o1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O4S2/c16-12-3-1-10(2-4-12)7-17-13(20)8-24-15-19-18-14(23-15)11-5-6-25(21,22)9-11/h1-4,11H,5-9H2,(H,17,20)
InChIKeyPYKJIKDYNHHORW-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.03
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 45351912) has the molecular formula C15H16ClN3O4S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID45351912
Molecular FormulaC15H16ClN3O4S2
Molecular Weight401.90 g/mol
Exact Mass401.03
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(C2CCS(=O)(=O)C2)o1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O4S2/c16-12-3-1-10(2-4-12)7-17-13(20)8-24-15-19-18-14(23-15)11-5-6-25(21,22)9-11/h1-4,11H,5-9H2,(H,17,20)
InChIKeyPYKJIKDYNHHORW-UHFFFAOYSA-N
XLogP2.03
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 45352394
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9388951
N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 78814527
N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9388940
N-[(2R)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9388932
2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 45352371
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 9388994
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7907035
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 17463959
3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol
CID 9389121
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 124828487
N-[(4-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5181942

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 45351912) is N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(C2CCS(=O)(=O)C2)o1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is PYKJIKDYNHHORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S2/c16-12-3-1-10(2-4-12)7-17-13(20)8-24-15-19-18-14(23-15)11-5-6-25(21,22)9-11/h1-4,11H,5-9H2,(H,17,20).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 401.90 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 45351912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).