(5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine

C18H21Cl2N3O2 — CID 137181499

IUPAC(5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine
SMILESC[C@@]1(CN2CCCCC2)C/C(=N/c2cc3occ(Cl)c3cc2Cl)NO1
InChIInChI=1S/C18H21Cl2N3O2/c1-18(11-23-5-3-2-4-6-23)9-17(22-25-18)21-15-8-16-12(7-13(15)19)14(20)10-24-16/h7-8,10H,2-6,9,11H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeySUFWWTQQJMDYIG-SFHVURJKSA-N
MW382.29 g/mol
LogP4.94
Rot. Bonds3

About (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine

(5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine (PubChem CID 137181499) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine.

Molecular Properties

Compound Name(5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine
PubChem CID137181499
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name(5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine
SMILESC[C@@]1(CN2CCCCC2)C/C(=N/c2cc3occ(Cl)c3cc2Cl)NO1
InChIInChI=1S/C18H21Cl2N3O2/c1-18(11-23-5-3-2-4-6-23)9-17(22-25-18)21-15-8-16-12(7-13(15)19)14(20)10-24-16/h7-8,10H,2-6,9,11H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeySUFWWTQQJMDYIG-SFHVURJKSA-N
XLogP4.94
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137181396
N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137192433
N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137192458
(5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211131
N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211162
(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211171
(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211172
(5R)-N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211175
(5R)-N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211201
(5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211228

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine?
The IUPAC name of (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine (CID 137181499) is (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine.
What is the SMILES notation for (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine?
The canonical SMILES for (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine is C[C@@]1(CN2CCCCC2)C/C(=N/c2cc3occ(Cl)c3cc2Cl)NO1.
What is the InChIKey of (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine?
The InChIKey is SUFWWTQQJMDYIG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2/c1-18(11-23-5-3-2-4-6-23)9-17(22-25-18)21-15-8-16-12(7-13(15)19)14(20)10-24-16/h7-8,10H,2-6,9,11H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine?
(5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine has a molecular weight of 382.29 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine is sourced from PubChem (CID 137181499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).