2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide

C19H25N3O4S2 — CID 7805582

IUPAC2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1nnc(-c2ccc(C)c(C)c2)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S2/c1-4-8-22(16-7-9-28(24,25)12-16)17(23)11-27-19-21-20-18(26-19)15-6-5-13(2)14(3)10-15/h5-6,10,16H,4,7-9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyBHNINZDRQWTSGO-MRXNPFEDSA-N
MW423.56 g/mol
LogP2.87
Rot. Bonds7

About 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide

2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide (PubChem CID 7805582) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
PubChem CID7805582
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Name2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)CSc1nnc(-c2ccc(C)c(C)c2)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S2/c1-4-8-22(16-7-9-28(24,25)12-16)17(23)11-27-19-21-20-18(26-19)15-6-5-13(2)14(3)10-15/h5-6,10,16H,4,7-9,11-12H2,1-3H3/t16-/m1/s1
InChIKeyBHNINZDRQWTSGO-MRXNPFEDSA-N
XLogP2.87
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7683099
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 8663270
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7633122
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536588
N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40842820
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-benzyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4841614
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7633112
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9373854
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7562760
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide (CID 7805582) is 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide is CCCN(C(=O)CSc1nnc(-c2ccc(C)c(C)c2)o1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The InChIKey is BHNINZDRQWTSGO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-4-8-22(16-7-9-28(24,25)12-16)17(23)11-27-19-21-20-18(26-19)15-6-5-13(2)14(3)10-15/h5-6,10,16H,4,7-9,11-12H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide has a molecular weight of 423.56 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide is sourced from PubChem (CID 7805582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).