(3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride

C12H14Cl2N4O2 — CID 175759715

IUPAC(3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride
SMILESCl.N[C@@H]1CC[C@@H](c2nnc(-c3ccc(Cl)nc3)o2)OC1
InChIInChI=1S/C12H13ClN4O2.ClH/c13-10-4-1-7(5-15-10)11-16-17-12(19-11)9-3-2-8(14)6-18-9;/h1,4-5,8-9H,2-3,6,14H2;1H/t8-,9+;/m1./s1
InChIKeyAJOHGKCMHPGBJJ-RJUBDTSPSA-N
MW317.18 g/mol
LogP2.39
Rot. Bonds2

About (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride

(3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride (PubChem CID 175759715) has the molecular formula C12H14Cl2N4O2 and a molecular weight of 317.18 g/mol. Its IUPAC name is (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride
PubChem CID175759715
Molecular FormulaC12H14Cl2N4O2
Molecular Weight317.18 g/mol
Exact Mass316.05
IUPAC Name(3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride
SMILESCl.N[C@@H]1CC[C@@H](c2nnc(-c3ccc(Cl)nc3)o2)OC1
InChIInChI=1S/C12H13ClN4O2.ClH/c13-10-4-1-7(5-15-10)11-16-17-12(19-11)9-3-2-8(14)6-18-9;/h1,4-5,8-9H,2-3,6,14H2;1H/t8-,9+;/m1./s1
InChIKeyAJOHGKCMHPGBJJ-RJUBDTSPSA-N
XLogP2.39
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride?
The IUPAC name of (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride (CID 175759715) is (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride.
What is the SMILES notation for (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride?
The canonical SMILES for (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride is Cl.N[C@@H]1CC[C@@H](c2nnc(-c3ccc(Cl)nc3)o2)OC1.
What is the InChIKey of (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride?
The InChIKey is AJOHGKCMHPGBJJ-RJUBDTSPSA-N. The full InChI is InChI=1S/C12H13ClN4O2.ClH/c13-10-4-1-7(5-15-10)11-16-17-12(19-11)9-3-2-8(14)6-18-9;/h1,4-5,8-9H,2-3,6,14H2;1H/t8-,9+;/m1./s1.
What are the key properties of (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride?
(3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride has a molecular weight of 317.18 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[5-(6-chloro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]oxan-3-amine;hydrochloride is sourced from PubChem (CID 175759715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).