[(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid

C20H32N4O3 — CID 138689070

IUPAC[(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid
SMILESCN(C)CCCC[C@H](NC(=O)O)c1nc(C23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C20H32N4O3/c1-24(2)6-4-3-5-16(21-19(25)26)17-22-18(23-27-17)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-16,21H,3-12H2,1-2H3,(H,25,26)/t13?,14?,15?,16-,20?/m0/s1
InChIKeyTYALKTXYTUFCME-OCABNYQQSA-N
MW376.50 g/mol
LogP3.58
Rot. Bonds8

About [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid

[(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid (PubChem CID 138689070) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid
PubChem CID138689070
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name[(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid
SMILESCN(C)CCCC[C@H](NC(=O)O)c1nc(C23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C20H32N4O3/c1-24(2)6-4-3-5-16(21-19(25)26)17-22-18(23-27-17)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-16,21H,3-12H2,1-2H3,(H,25,26)/t13?,14?,15?,16-,20?/m0/s1
InChIKeyTYALKTXYTUFCME-OCABNYQQSA-N
XLogP3.58
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid (CID 138689070) is [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid is CN(C)CCCC[C@H](NC(=O)O)c1nc(C23CC4CC(CC(C4)C2)C3)no1.
What is the InChIKey of [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid?
The InChIKey is TYALKTXYTUFCME-OCABNYQQSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-24(2)6-4-3-5-16(21-19(25)26)17-22-18(23-27-17)20-10-13-7-14(11-20)9-15(8-13)12-20/h13-16,21H,3-12H2,1-2H3,(H,25,26)/t13?,14?,15?,16-,20?/m0/s1.
What are the key properties of [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid?
[(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid has a molecular weight of 376.50 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(dimethylamino)pentyl]carbamic acid is sourced from PubChem (CID 138689070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).