6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C16H18N4O5S — CID 120861352

IUPAC6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOCCN1C(=O)c2ccc(-c3nc(C4(N)CCC4)no3)cc2S1(=O)=O
InChIInChI=1S/C16H18N4O5S/c1-24-8-7-20-14(21)11-4-3-10(9-12(11)26(20,22)23)13-18-15(19-25-13)16(17)5-2-6-16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyMHWVKPNSBGNSNT-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.87
Rot. Bonds5

About 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 120861352) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID120861352
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOCCN1C(=O)c2ccc(-c3nc(C4(N)CCC4)no3)cc2S1(=O)=O
InChIInChI=1S/C16H18N4O5S/c1-24-8-7-20-14(21)11-4-3-10(9-12(11)26(20,22)23)13-18-15(19-25-13)16(17)5-2-6-16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyMHWVKPNSBGNSNT-UHFFFAOYSA-N
XLogP0.87
TPSA128.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

6-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 120851512
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-[4-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853576
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862536
1-[5-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120856441
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-methylpyridin-2-one;hydrochloride
CID 120861217
1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859350
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854803
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853935
1-[5-(3,4-dipropoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851442
1-[5-(2,3-dihydro-1H-inden-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858813

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 120861352) is 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is COCCN1C(=O)c2ccc(-c3nc(C4(N)CCC4)no3)cc2S1(=O)=O.
What is the InChIKey of 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is MHWVKPNSBGNSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-24-8-7-20-14(21)11-4-3-10(9-12(11)26(20,22)23)13-18-15(19-25-13)16(17)5-2-6-16/h3-4,9H,2,5-8,17H2,1H3.
What are the key properties of 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 378.41 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 120861352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).