(E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane

C16H28ClN3OS — CID 155744982

IUPAC(E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane
SMILESCC.CC(C)(C)S/N=C/C1NC(Cl)=CC=C1N1CCOCC1
InChIInChI=1S/C14H22ClN3OS.C2H6/c1-14(2,3)20-16-10-11-12(4-5-13(15)17-11)18-6-8-19-9-7-18;1-2/h4-5,10-11,17H,6-9H2,1-3H3;1-2H3/b16-10+;
InChIKeyQFSIJRNQUYHVEA-QFHYWFJHSA-N
MW345.94 g/mol
LogP3.80
Rot. Bonds3

About (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane

(E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane (PubChem CID 155744982) has the molecular formula C16H28ClN3OS and a molecular weight of 345.94 g/mol. Its IUPAC name is (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane.

Molecular Properties

Compound Name(E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane
PubChem CID155744982
Molecular FormulaC16H28ClN3OS
Molecular Weight345.94 g/mol
Exact Mass345.16
IUPAC Name(E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane
SMILESCC.CC(C)(C)S/N=C/C1NC(Cl)=CC=C1N1CCOCC1
InChIInChI=1S/C14H22ClN3OS.C2H6/c1-14(2,3)20-16-10-11-12(4-5-13(15)17-11)18-6-8-19-9-7-18;1-2/h4-5,10-11,17H,6-9H2,1-3H3;1-2H3/b16-10+;
InChIKeyQFSIJRNQUYHVEA-QFHYWFJHSA-N
XLogP3.80
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane?
The IUPAC name of (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane (CID 155744982) is (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane.
What is the SMILES notation for (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane?
The canonical SMILES for (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane is CC.CC(C)(C)S/N=C/C1NC(Cl)=CC=C1N1CCOCC1.
What is the InChIKey of (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane?
The InChIKey is QFSIJRNQUYHVEA-QFHYWFJHSA-N. The full InChI is InChI=1S/C14H22ClN3OS.C2H6/c1-14(2,3)20-16-10-11-12(4-5-13(15)17-11)18-6-8-19-9-7-18;1-2/h4-5,10-11,17H,6-9H2,1-3H3;1-2H3/b16-10+;.
What are the key properties of (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane?
(E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane has a molecular weight of 345.94 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane is sourced from PubChem (CID 155744982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).