tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C20H28N2O2S — CID 155056800

IUPACtert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(N3CCSCC3)cc2)CC1
InChIInChI=1S/C20H28N2O2S/c1-20(2,3)24-19(23)22-10-8-17(9-11-22)16-4-6-18(7-5-16)21-12-14-25-15-13-21/h4-8H,9-15H2,1-3H3
InChIKeyWXVFYMXIBUZWKG-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155056800) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155056800
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Nametert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(N3CCSCC3)cc2)CC1
InChIInChI=1S/C20H28N2O2S/c1-20(2,3)24-19(23)22-10-8-17(9-11-22)16-4-6-18(7-5-16)21-12-14-25-15-13-21/h4-8H,9-15H2,1-3H3
InChIKeyWXVFYMXIBUZWKG-UHFFFAOYSA-N
XLogP4.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155056800) is tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(N3CCSCC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WXVFYMXIBUZWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-20(2,3)24-19(23)22-10-8-17(9-11-22)16-4-6-18(7-5-16)21-12-14-25-15-13-21/h4-8H,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 360.52 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155056800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).