4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H24N4O3S — CID 71847370

IUPAC4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCSC(C)c1noc(CN2CC(C(=O)N(C)C)Oc3ccccc32)n1
InChIInChI=1S/C18H24N4O3S/c1-5-26-12(2)17-19-16(25-20-17)11-22-10-15(18(23)21(3)4)24-14-9-7-6-8-13(14)22/h6-9,12,15H,5,10-11H2,1-4H3
InChIKeyROUITSMQDHAZPD-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.74
Rot. Bonds6

About 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 71847370) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID71847370
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCSC(C)c1noc(CN2CC(C(=O)N(C)C)Oc3ccccc32)n1
InChIInChI=1S/C18H24N4O3S/c1-5-26-12(2)17-19-16(25-20-17)11-22-10-15(18(23)21(3)4)24-14-9-7-6-8-13(14)22/h6-9,12,15H,5,10-11H2,1-4H3
InChIKeyROUITSMQDHAZPD-UHFFFAOYSA-N
XLogP2.74
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 71847370) is 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCSC(C)c1noc(CN2CC(C(=O)N(C)C)Oc3ccccc32)n1.
What is the InChIKey of 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ROUITSMQDHAZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-5-26-12(2)17-19-16(25-20-17)11-22-10-15(18(23)21(3)4)24-14-9-7-6-8-13(14)22/h6-9,12,15H,5,10-11H2,1-4H3.
What are the key properties of 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-ethylsulfanylethyl)-1,2,4-oxadiazol-5-yl]methyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 71847370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).