5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione

C18H16ClN3O3S — CID 27080878

IUPAC5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccc3c(c2)OCO3)oc1=S
InChIInChI=1S/C18H16ClN3O3S/c1-21(9-12-2-5-14(19)6-3-12)10-22-18(26)25-17(20-22)13-4-7-15-16(8-13)24-11-23-15/h2-8H,9-11H2,1H3
InChIKeyXNMWPRBXUVXSQS-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.34
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione

5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 27080878) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID27080878
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccc3c(c2)OCO3)oc1=S
InChIInChI=1S/C18H16ClN3O3S/c1-21(9-12-2-5-14(19)6-3-12)10-22-18(26)25-17(20-22)13-4-7-15-16(8-13)24-11-23-15/h2-8H,9-11H2,1H3
InChIKeyXNMWPRBXUVXSQS-UHFFFAOYSA-N
XLogP4.34
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione (CID 27080878) is 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione is CN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccc3c(c2)OCO3)oc1=S.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is XNMWPRBXUVXSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-21(9-12-2-5-14(19)6-3-12)10-22-18(26)25-17(20-22)13-4-7-15-16(8-13)24-11-23-15/h2-8H,9-11H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione?
5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 389.86 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 27080878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).