(1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol

C12H23N5O2 — CID 107837212

IUPAC(1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCN1CCCN(C)C(c2noc([C@@H](O)CCN)n2)C1
InChIInChI=1S/C12H23N5O2/c1-16-6-3-7-17(2)9(8-16)11-14-12(19-15-11)10(18)4-5-13/h9-10,18H,3-8,13H2,1-2H3/t9?,10-/m0/s1
InChIKeyLXUOHEPRRZRCOD-AXDSSHIGSA-N
MW269.35 g/mol
LogP-0.24
Rot. Bonds4

About (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol

(1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol (PubChem CID 107837212) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
PubChem CID107837212
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name(1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCN1CCCN(C)C(c2noc([C@@H](O)CCN)n2)C1
InChIInChI=1S/C12H23N5O2/c1-16-6-3-7-17(2)9(8-16)11-14-12(19-15-11)10(18)4-5-13/h9-10,18H,3-8,13H2,1-2H3/t9?,10-/m0/s1
InChIKeyLXUOHEPRRZRCOD-AXDSSHIGSA-N
XLogP-0.24
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915459
(1S)-3-amino-1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 107836745
3-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 79666639
(1S)-3-amino-1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837001
3-amino-1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837002
(1R)-1-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909531
1-[3-(1-methylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115079949
3-amino-1-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837020
1-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 79666898
2-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 113308049
3-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 79667234
(1S)-3-amino-1-[3-(3,3-difluorocyclopentyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114215243

Frequently Asked Questions

What is the IUPAC name of (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The IUPAC name of (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol (CID 107837212) is (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol.
What is the SMILES notation for (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The canonical SMILES for (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol is CN1CCCN(C)C(c2noc([C@@H](O)CCN)n2)C1.
What is the InChIKey of (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The InChIKey is LXUOHEPRRZRCOD-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-16-6-3-7-17(2)9(8-16)11-14-12(19-15-11)10(18)4-5-13/h9-10,18H,3-8,13H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
(1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol has a molecular weight of 269.35 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-amino-1-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol is sourced from PubChem (CID 107837212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).