N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide

C16H29N5O2 — CID 50971169

IUPACN,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1nc(CC2CCNCC2)n(CC)c1=O
InChIInChI=1S/C16H29N5O2/c1-4-19(5-2)15(22)12-21-16(23)20(6-3)14(18-21)11-13-7-9-17-10-8-13/h13,17H,4-12H2,1-3H3
InChIKeyXVQAFUGBBLNKMR-UHFFFAOYSA-N
MW323.44 g/mol
LogP0.48
Rot. Bonds7

About N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide

N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide (PubChem CID 50971169) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide
PubChem CID50971169
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC NameN,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide
SMILESCCN(CC)C(=O)Cn1nc(CC2CCNCC2)n(CC)c1=O
InChIInChI=1S/C16H29N5O2/c1-4-19(5-2)15(22)12-21-16(23)20(6-3)14(18-21)11-13-7-9-17-10-8-13/h13,17H,4-12H2,1-3H3
InChIKeyXVQAFUGBBLNKMR-UHFFFAOYSA-N
XLogP0.48
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylbutyl)-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}acetamide
CID 75526911
4-Ethyl-1-methyl-3-(piperidin-4-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820476
N-cyclopentyl-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 110876298
4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50984828
4-ethyl-3-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
CID 56706067
2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(4-piperidinylcarbonyl)-3-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56710790
4-Methyl-2-(3-methylbutyl)-6-piperazin-1-yl-1,2,4-triazine-3,5-dione
CID 124152036
N-(4-methylpentyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 32629087
N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 35417603
N-(2-methylpropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 37665450
N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 37678144
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 40099822

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide (CID 50971169) is N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide is CCN(CC)C(=O)Cn1nc(CC2CCNCC2)n(CC)c1=O.
What is the InChIKey of N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is XVQAFUGBBLNKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-4-19(5-2)15(22)12-21-16(23)20(6-3)14(18-21)11-13-7-9-17-10-8-13/h13,17H,4-12H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide?
N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 323.44 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 50971169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).