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

C11H18N4O3S — CID 106961478

IUPAC5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
SMILESO=S1(=O)CCCC(Nc2nnc(CNC3CC3)o2)C1
InChIInChI=1S/C11H18N4O3S/c16-19(17)5-1-2-9(7-19)13-11-15-14-10(18-11)6-12-8-3-4-8/h8-9,12H,1-7H2,(H,13,15)
InChIKeyVLHWIKBYTTYXMU-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.31
Rot. Bonds5

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

5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106961478) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106961478
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
SMILESO=S1(=O)CCCC(Nc2nnc(CNC3CC3)o2)C1
InChIInChI=1S/C11H18N4O3S/c16-19(17)5-1-2-9(7-19)13-11-15-14-10(18-11)6-12-8-3-4-8/h8-9,12H,1-7H2,(H,13,15)
InChIKeyVLHWIKBYTTYXMU-UHFFFAOYSA-N
XLogP0.31
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
CID 106961474
N-cycloheptyl-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968561
5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106959070
5-[(cyclopropylamino)methyl]-N-(oxan-4-yl)-1,3,4-oxadiazol-2-amine
CID 106969378
5-[(cyclopropylamino)methyl]-N-(3,5-dimethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106962278
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63924723
5-[(cyclopropylamino)methyl]-N-(3,4-dimethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106962068
5-[(cyclopropylamino)methyl]-N-(2,3-dimethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106967918
N-[[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 106965924
N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 110651696
N-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,3,4-oxadiazol-2-amine
CID 110456253
N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine
CID 63923752

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine (CID 106961478) is 5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine is O=S1(=O)CCCC(Nc2nnc(CNC3CC3)o2)C1.
What is the InChIKey of 5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is VLHWIKBYTTYXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c16-19(17)5-1-2-9(7-19)13-11-15-14-10(18-11)6-12-8-3-4-8/h8-9,12H,1-7H2,(H,13,15).
What are the key properties of 5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine?
5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 286.36 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106961478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).