(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol

C14H21N3OS — CID 67867548

IUPAC(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol
SMILESNC/C(O)=C\Cc1cc(CN2CCSCC2)ccn1
InChIInChI=1S/C14H21N3OS/c15-10-14(18)2-1-13-9-12(3-4-16-13)11-17-5-7-19-8-6-17/h2-4,9,18H,1,5-8,10-11,15H2/b14-2+
InChIKeySYQUQGVLTKRQBX-JLZUIIAYSA-N
MW279.41 g/mol
LogP1.57
Rot. Bonds5

About (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol

(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol (PubChem CID 67867548) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol.

Molecular Properties

Compound Name(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol
PubChem CID67867548
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol
SMILESNC/C(O)=C\Cc1cc(CN2CCSCC2)ccn1
InChIInChI=1S/C14H21N3OS/c15-10-14(18)2-1-13-9-12(3-4-16-13)11-17-5-7-19-8-6-17/h2-4,9,18H,1,5-8,10-11,15H2/b14-2+
InChIKeySYQUQGVLTKRQBX-JLZUIIAYSA-N
XLogP1.57
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol?
The IUPAC name of (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol (CID 67867548) is (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol.
What is the SMILES notation for (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol?
The canonical SMILES for (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol is NC/C(O)=C\Cc1cc(CN2CCSCC2)ccn1.
What is the InChIKey of (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol?
The InChIKey is SYQUQGVLTKRQBX-JLZUIIAYSA-N. The full InChI is InChI=1S/C14H21N3OS/c15-10-14(18)2-1-13-9-12(3-4-16-13)11-17-5-7-19-8-6-17/h2-4,9,18H,1,5-8,10-11,15H2/b14-2+.
What are the key properties of (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol?
(E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol has a molecular weight of 279.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-4-[4-(thiomorpholin-4-ylmethyl)-2-pyridinyl]but-2-en-2-ol is sourced from PubChem (CID 67867548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).