(1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine

C20H31N5O — CID 97258453

IUPAC(1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine
SMILESCC(C)Cc1nc(CN[C@H](CN2CCN(C)CC2)c2ccccc2)no1
InChIInChI=1S/C20H31N5O/c1-16(2)13-20-22-19(23-26-20)14-21-18(17-7-5-4-6-8-17)15-25-11-9-24(3)10-12-25/h4-8,16,18,21H,9-15H2,1-3H3/t18-/m1/s1
InChIKeyJLGXJFDNZVCZDD-GOSISDBHSA-N
MW357.50 g/mol
LogP2.35
Rot. Bonds8

About (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine

(1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine (PubChem CID 97258453) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine
PubChem CID97258453
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name(1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine
SMILESCC(C)Cc1nc(CN[C@H](CN2CCN(C)CC2)c2ccccc2)no1
InChIInChI=1S/C20H31N5O/c1-16(2)13-20-22-19(23-26-20)14-21-18(17-7-5-4-6-8-17)15-25-11-9-24(3)10-12-25/h4-8,16,18,21H,9-15H2,1-3H3/t18-/m1/s1
InChIKeyJLGXJFDNZVCZDD-GOSISDBHSA-N
XLogP2.35
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylpropanamide
CID 50755004
(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 95265451
(1S)-N-[(2,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 95265427
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 86886111
2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 116808988
3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methylamino]-3-phenylpropan-1-ol
CID 110019524
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786
3-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 72939419
N-methyl-2-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine
CID 116809245
1-[1-(furan-2-yl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea
CID 86886356
N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205518
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 79086484

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine?
The IUPAC name of (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine (CID 97258453) is (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine is CC(C)Cc1nc(CN[C@H](CN2CCN(C)CC2)c2ccccc2)no1.
What is the InChIKey of (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine?
The InChIKey is JLGXJFDNZVCZDD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H31N5O/c1-16(2)13-20-22-19(23-26-20)14-21-18(17-7-5-4-6-8-17)15-25-11-9-24(3)10-12-25/h4-8,16,18,21H,9-15H2,1-3H3/t18-/m1/s1.
What are the key properties of (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine?
(1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine has a molecular weight of 357.50 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-methylpiperazin-1-yl)-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-phenylethanamine is sourced from PubChem (CID 97258453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).