1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide

C20H40N6O2+2 — CID 163122408

IUPAC1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCC(C)[NH+]1CCC[C@H]1C1NC(C2CC[NH2+]C(N3CCC(C(N)=O)CC3)C2)NO1
InChIInChI=1S/C20H38N6O2/c1-13(2)26-9-3-4-16(26)20-23-19(24-28-20)15-5-8-22-17(12-15)25-10-6-14(7-11-25)18(21)27/h13-17,19-20,22-24H,3-12H2,1-2H3,(H2,21,27)/p+2/t15?,16-,17?,19?,20?/m0/s1
InChIKeyRVZUCSXZMKDAHI-LFOGOILHSA-P
MW396.58 g/mol
LogP-2.28
Rot. Bonds5

About 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide

1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide (PubChem CID 163122408) has the molecular formula C20H40N6O2+2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
PubChem CID163122408
Molecular FormulaC20H40N6O2+2
Molecular Weight396.58 g/mol
Exact Mass396.32
IUPAC Name1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCC(C)[NH+]1CCC[C@H]1C1NC(C2CC[NH2+]C(N3CCC(C(N)=O)CC3)C2)NO1
InChIInChI=1S/C20H38N6O2/c1-13(2)26-9-3-4-16(26)20-23-19(24-28-20)15-5-8-22-17(12-15)25-10-6-14(7-11-25)18(21)27/h13-17,19-20,22-24H,3-12H2,1-2H3,(H2,21,27)/p+2/t15?,16-,17?,19?,20?/m0/s1
InChIKeyRVZUCSXZMKDAHI-LFOGOILHSA-P
XLogP-2.28
TPSA100.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide (CID 163122408) is 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide is CC(C)[NH+]1CCC[C@H]1C1NC(C2CC[NH2+]C(N3CCC(C(N)=O)CC3)C2)NO1.
What is the InChIKey of 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
The InChIKey is RVZUCSXZMKDAHI-LFOGOILHSA-P. The full InChI is InChI=1S/C20H38N6O2/c1-13(2)26-9-3-4-16(26)20-23-19(24-28-20)15-5-8-22-17(12-15)25-10-6-14(7-11-25)18(21)27/h13-17,19-20,22-24H,3-12H2,1-2H3,(H2,21,27)/p+2/t15?,16-,17?,19?,20?/m0/s1.
What are the key properties of 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide?
1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide has a molecular weight of 396.58 g/mol, XLogP of -2.28, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2S)-1-propan-2-ylpyrrolidin-1-ium-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-1-ium-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 163122408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).