N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine

C13H22N4OS — CID 107460430

IUPACN-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
SMILESCC1(C)CCN(c2nnc(CNC3CC3)o2)CCS1
InChIInChI=1S/C13H22N4OS/c1-13(2)5-6-17(7-8-19-13)12-16-15-11(18-12)9-14-10-3-4-10/h10,14H,3-9H2,1-2H3
InChIKeyXZWIIYOSKWOJKQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.04
Rot. Bonds4

About N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine

N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 107460430) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
PubChem CID107460430
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC NameN-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
SMILESCC1(C)CCN(c2nnc(CNC3CC3)o2)CCS1
InChIInChI=1S/C13H22N4OS/c1-13(2)5-6-17(7-8-19-13)12-16-15-11(18-12)9-14-10-3-4-10/h10,14H,3-9H2,1-2H3
InChIKeyXZWIIYOSKWOJKQ-UHFFFAOYSA-N
XLogP2.04
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine with MolForge

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Related Compounds

N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 107460427
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
CID 107460416
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 107457100
N-[[5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 106960974
1-[5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidine-4-carboxamide
CID 106967817
N-[[5-(4-ethylazepan-1-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 106962402
N-[[5-(3,4-dimethoxypyrrolidin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 106967395
N-[[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 106963915
2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957613
N-[[5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 106965924
N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 106967827
N-[[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 106969451

Frequently Asked Questions

What is the IUPAC name of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine (CID 107460430) is N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine is CC1(C)CCN(c2nnc(CNC3CC3)o2)CCS1.
What is the InChIKey of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is XZWIIYOSKWOJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-13(2)5-6-17(7-8-19-13)12-16-15-11(18-12)9-14-10-3-4-10/h10,14H,3-9H2,1-2H3.
What are the key properties of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 282.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107460430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).