4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine

C20H28N2S — CID 10308670

IUPAC4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine
SMILESC(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCSCC1
InChIInChI=1S/C20H28N2S/c1-3-12-22(13-4-1)18-20-9-7-19(8-10-20)6-2-5-11-21-14-16-23-17-15-21/h7-10H,1,3-5,11-18H2
InChIKeyGDYHPPIZJGVVQO-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.46
Rot. Bonds4

About 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine

4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine (PubChem CID 10308670) has the molecular formula C20H28N2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine.

Molecular Properties

Compound Name4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine
PubChem CID10308670
Molecular FormulaC20H28N2S
Molecular Weight328.52 g/mol
Exact Mass328.20
IUPAC Name4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine
SMILESC(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCSCC1
InChIInChI=1S/C20H28N2S/c1-3-12-22(13-4-1)18-20-9-7-19(8-10-20)6-2-5-11-21-14-16-23-17-15-21/h7-10H,1,3-5,11-18H2
InChIKeyGDYHPPIZJGVVQO-UHFFFAOYSA-N
XLogP3.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine?
The IUPAC name of 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine (CID 10308670) is 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine.
What is the SMILES notation for 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine?
The canonical SMILES for 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine is C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCSCC1.
What is the InChIKey of 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine?
The InChIKey is GDYHPPIZJGVVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-3-12-22(13-4-1)18-20-9-7-19(8-10-20)6-2-5-11-21-14-16-23-17-15-21/h7-10H,1,3-5,11-18H2.
What are the key properties of 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine?
4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine has a molecular weight of 328.52 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine is sourced from PubChem (CID 10308670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).