2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C20H30N4O2S — CID 119519814

IUPAC2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1ncccc1C(=O)N1CCC(C(C)N)CC1)C(=O)N1CCCC1
InChIInChI=1S/C20H30N4O2S/c1-14(21)16-7-12-24(13-8-16)20(26)17-6-5-9-22-18(17)27-15(2)19(25)23-10-3-4-11-23/h5-6,9,14-16H,3-4,7-8,10-13,21H2,1-2H3
InChIKeyGZLBZDMEBLORAV-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.38
Rot. Bonds5

About 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 119519814) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID119519814
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1ncccc1C(=O)N1CCC(C(C)N)CC1)C(=O)N1CCCC1
InChIInChI=1S/C20H30N4O2S/c1-14(21)16-7-12-24(13-8-16)20(26)17-6-5-9-22-18(17)27-15(2)19(25)23-10-3-4-11-23/h5-6,9,14-16H,3-4,7-8,10-13,21H2,1-2H3
InChIKeyGZLBZDMEBLORAV-UHFFFAOYSA-N
XLogP2.38
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 119519814) is 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is CC(Sc1ncccc1C(=O)N1CCC(C(C)N)CC1)C(=O)N1CCCC1.
What is the InChIKey of 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is GZLBZDMEBLORAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-14(21)16-7-12-24(13-8-16)20(26)17-6-5-9-22-18(17)27-15(2)19(25)23-10-3-4-11-23/h5-6,9,14-16H,3-4,7-8,10-13,21H2,1-2H3.
What are the key properties of 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 390.55 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 119519814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).