3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine

C16H31N3S — CID 66420355

IUPAC3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine
SMILESC1CCN(CC2CCN(CCC3CSCCN3)CC2)C1
InChIInChI=1S/C16H31N3S/c1-2-8-19(7-1)13-15-3-9-18(10-4-15)11-5-16-14-20-12-6-17-16/h15-17H,1-14H2
InChIKeyRQLDHRMXVAJTRG-UHFFFAOYSA-N
MW297.51 g/mol
LogP1.89
Rot. Bonds5

About 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine

3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine (PubChem CID 66420355) has the molecular formula C16H31N3S and a molecular weight of 297.51 g/mol. Its IUPAC name is 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine
PubChem CID66420355
Molecular FormulaC16H31N3S
Molecular Weight297.51 g/mol
Exact Mass297.22
IUPAC Name3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine
SMILESC1CCN(CC2CCN(CCC3CSCCN3)CC2)C1
InChIInChI=1S/C16H31N3S/c1-2-8-19(7-1)13-15-3-9-18(10-4-15)11-5-16-14-20-12-6-17-16/h15-17H,1-14H2
InChIKeyRQLDHRMXVAJTRG-UHFFFAOYSA-N
XLogP1.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine?
The IUPAC name of 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine (CID 66420355) is 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine.
What is the SMILES notation for 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine?
The canonical SMILES for 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine is C1CCN(CC2CCN(CCC3CSCCN3)CC2)C1.
What is the InChIKey of 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine?
The InChIKey is RQLDHRMXVAJTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S/c1-2-8-19(7-1)13-15-3-9-18(10-4-15)11-5-16-14-20-12-6-17-16/h15-17H,1-14H2.
What are the key properties of 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine?
3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine has a molecular weight of 297.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]thiomorpholine is sourced from PubChem (CID 66420355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).