N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide

C24H37N5O3 — CID 121115952

IUPACN-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCOCCn1nc(C2CCCN(C(=O)NC34CC5CC(CC(C5)C3)C4)C2)n(C2CC2)c1=O
InChIInChI=1S/C24H37N5O3/c1-32-8-7-28-23(31)29(20-4-5-20)21(26-28)19-3-2-6-27(15-19)22(30)25-24-12-16-9-17(13-24)11-18(10-16)14-24/h16-20H,2-15H2,1H3,(H,25,30)
InChIKeyJFFMEEBJIWUNFE-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.88
Rot. Bonds6

About N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide

N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide (PubChem CID 121115952) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
PubChem CID121115952
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC NameN-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCOCCn1nc(C2CCCN(C(=O)NC34CC5CC(CC(C5)C3)C4)C2)n(C2CC2)c1=O
InChIInChI=1S/C24H37N5O3/c1-32-8-7-28-23(31)29(20-4-5-20)21(26-28)19-3-2-6-27(15-19)22(30)25-24-12-16-9-17(13-24)11-18(10-16)14-24/h16-20H,2-15H2,1H3,(H,25,30)
InChIKeyJFFMEEBJIWUNFE-UHFFFAOYSA-N
XLogP2.88
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide (CID 121115952) is N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide is COCCn1nc(C2CCCN(C(=O)NC34CC5CC(CC(C5)C3)C4)C2)n(C2CC2)c1=O.
What is the InChIKey of N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The InChIKey is JFFMEEBJIWUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-32-8-7-28-23(31)29(20-4-5-20)21(26-28)19-3-2-6-27(15-19)22(30)25-24-12-16-9-17(13-24)11-18(10-16)14-24/h16-20H,2-15H2,1H3,(H,25,30).
What are the key properties of N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 121115952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).