N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C19H23N3O6S2 — CID 40842820

IUPACN-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)o2)cc1OC
InChIInChI=1S/C19H23N3O6S2/c1-26-15-6-3-12(9-16(15)27-2)18-20-21-19(28-18)29-10-17(23)22(13-4-5-13)14-7-8-30(24,25)11-14/h3,6,9,13-14H,4-5,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyVTPKTAVONFPVGM-AWEZNQCLSA-N
MW453.54 g/mol
LogP2.02
Rot. Bonds8

About N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40842820) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID40842820
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC NameN-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)o2)cc1OC
InChIInChI=1S/C19H23N3O6S2/c1-26-15-6-3-12(9-16(15)27-2)18-20-21-19(28-18)29-10-17(23)22(13-4-5-13)14-7-8-30(24,25)11-14/h3,6,9,13-14H,4-5,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyVTPKTAVONFPVGM-AWEZNQCLSA-N
XLogP2.02
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536588
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7805582
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7633122
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7633112
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7562760
[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 26829120
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 25338845
N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1139685
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41131813
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
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
CID 78867192
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-cyclopropylacetamide
CID 55587522

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 40842820) is N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is COc1ccc(-c2nnc(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)o2)cc1OC.
What is the InChIKey of N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is VTPKTAVONFPVGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-26-15-6-3-12(9-16(15)27-2)18-20-21-19(28-18)29-10-17(23)22(13-4-5-13)14-7-8-30(24,25)11-14/h3,6,9,13-14H,4-5,7-8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40842820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).