5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole

C13H15Cl2N5O — CID 129491457

IUPAC5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@@H]2CN(c3ncc(Cl)cc3Cl)CCN2C)n1
InChIInChI=1S/C13H15Cl2N5O/c1-8-17-13(21-18-8)11-7-20(4-3-19(11)2)12-10(15)5-9(14)6-16-12/h5-6,11H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyPUKDGMOLYGEIIF-NSHDSACASA-N
MW328.20 g/mol
LogP2.57
Rot. Bonds2

About 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole

5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 129491457) has the molecular formula C13H15Cl2N5O and a molecular weight of 328.20 g/mol. Its IUPAC name is 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID129491457
Molecular FormulaC13H15Cl2N5O
Molecular Weight328.20 g/mol
Exact Mass327.07
IUPAC Name5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@@H]2CN(c3ncc(Cl)cc3Cl)CCN2C)n1
InChIInChI=1S/C13H15Cl2N5O/c1-8-17-13(21-18-8)11-7-20(4-3-19(11)2)12-10(15)5-9(14)6-16-12/h5-6,11H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyPUKDGMOLYGEIIF-NSHDSACASA-N
XLogP2.57
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole (CID 129491457) is 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc([C@@H]2CN(c3ncc(Cl)cc3Cl)CCN2C)n1.
What is the InChIKey of 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is PUKDGMOLYGEIIF-NSHDSACASA-N. The full InChI is InChI=1S/C13H15Cl2N5O/c1-8-17-13(21-18-8)11-7-20(4-3-19(11)2)12-10(15)5-9(14)6-16-12/h5-6,11H,3-4,7H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole?
5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 328.20 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 129491457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).