(1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C12H23N5O — CID 104900402

IUPAC(1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)[C@H](N)c1nc(N2CCN(C)CC2)no1
InChIInChI=1S/C12H23N5O/c1-4-9(2)10(13)11-14-12(15-18-11)17-7-5-16(3)6-8-17/h9-10H,4-8,13H2,1-3H3/t9?,10-/m0/s1
InChIKeyKJPHWUDCVOEGRV-AXDSSHIGSA-N
MW253.35 g/mol
LogP0.87
Rot. Bonds4

About (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

(1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104900402) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104900402
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name(1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)[C@H](N)c1nc(N2CCN(C)CC2)no1
InChIInChI=1S/C12H23N5O/c1-4-9(2)10(13)11-14-12(15-18-11)17-7-5-16(3)6-8-17/h9-10H,4-8,13H2,1-3H3/t9?,10-/m0/s1
InChIKeyKJPHWUDCVOEGRV-AXDSSHIGSA-N
XLogP0.87
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-3-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904377
N-methyl-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116809271
2-methoxy-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109397
4-methyl-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 116807699
1-amino-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116806822
2-methyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 116807285
(R)-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898845
(S)-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898844
(1R)-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104915584
3-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-amine
CID 116809180
(1S)-1-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104915585
3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-ol
CID 116808910

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104900402) is (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(C)[C@H](N)c1nc(N2CCN(C)CC2)no1.
What is the InChIKey of (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is KJPHWUDCVOEGRV-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23N5O/c1-4-9(2)10(13)11-14-12(15-18-11)17-7-5-16(3)6-8-17/h9-10H,4-8,13H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 253.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104900402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).