N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine

C11H17N3O3S — CID 113422427

IUPACN-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
SMILESO=S1(=O)CCCCC1c1nc(CNC2CC2)no1
InChIInChI=1S/C11H17N3O3S/c15-18(16)6-2-1-3-9(18)11-13-10(14-17-11)7-12-8-4-5-8/h8-9,12H,1-7H2
InChIKeyVULKCFMYKAYEOH-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.96
Rot. Bonds4

About N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine

N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine (PubChem CID 113422427) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
PubChem CID113422427
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC NameN-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
SMILESO=S1(=O)CCCCC1c1nc(CNC2CC2)no1
InChIInChI=1S/C11H17N3O3S/c15-18(16)6-2-1-3-9(18)11-13-10(14-17-11)7-12-8-4-5-8/h8-9,12H,1-7H2
InChIKeyVULKCFMYKAYEOH-UHFFFAOYSA-N
XLogP0.96
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(2,2-dimethylcyclopentyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 107182943
N-[[5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 65159781
2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
CID 115078016
1-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634466
2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide
CID 115079727
3-[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 104520180
(5S)-5-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(cyclopropylmethyl)azepan-2-one
CID 95196636
[4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]piperidin-1-yl]-phenylmethanone
CID 50953481
2-[(5-piperidin-2-yl-1,2,4-oxadiazol-3-yl)methyl]thiane 1,1-dioxide
CID 115080807
N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 62342567
2-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 138005493
trans-methyl (1R,2R)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]cycloheptane-1-carboxylate
CID 99716354

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine (CID 113422427) is N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine is O=S1(=O)CCCCC1c1nc(CNC2CC2)no1.
What is the InChIKey of N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine?
The InChIKey is VULKCFMYKAYEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c15-18(16)6-2-1-3-9(18)11-13-10(14-17-11)7-12-8-4-5-8/h8-9,12H,1-7H2.
What are the key properties of N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine?
N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine has a molecular weight of 271.34 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 113422427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).