(3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

C18H30N6O3 — CID 95201410

IUPAC(3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(c2nn(C)c(=O)n2CC)CC1
InChIInChI=1S/C18H30N6O3/c1-4-22-11-8-19-17(26)14(22)12-15(25)23-9-6-13(7-10-23)16-20-21(3)18(27)24(16)5-2/h13-14H,4-12H2,1-3H3,(H,19,26)/t14-/m0/s1
InChIKeyPQVRVVWXZWKZOH-AWEZNQCLSA-N
MW378.48 g/mol
LogP-0.48
Rot. Bonds5

About (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one

(3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 95201410) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
PubChem CID95201410
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name(3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(c2nn(C)c(=O)n2CC)CC1
InChIInChI=1S/C18H30N6O3/c1-4-22-11-8-19-17(26)14(22)12-15(25)23-9-6-13(7-10-23)16-20-21(3)18(27)24(16)5-2/h13-14H,4-12H2,1-3H3,(H,19,26)/t14-/m0/s1
InChIKeyPQVRVVWXZWKZOH-AWEZNQCLSA-N
XLogP-0.48
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N,N-diethyl-2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
CID 50971169
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-ethyl-3-(2-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)piperazin-2-one
CID 50961150
4-N-[3-(diethylamino)propyl]-1-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1,4-dicarboxamide
CID 55809181
3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
CID 55858340
2-(3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide
CID 56744871
2-(4-(4-cyclopropyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl)-N-methylacetamide
CID 73167716
1-(1,3-dimethyl-2,6-dioxo-7-propyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78204399
1-[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-4-carboxamide
CID 78349613
1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78379256
4-isopropyl-1-methyl-3-(1-(5-oxopyrrolidine-2-carbonyl)piperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90541089

Frequently Asked Questions

What is the IUPAC name of (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The IUPAC name of (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one (CID 95201410) is (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is CCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(c2nn(C)c(=O)n2CC)CC1.
What is the InChIKey of (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The InChIKey is PQVRVVWXZWKZOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-4-22-11-8-19-17(26)14(22)12-15(25)23-9-6-13(7-10-23)16-20-21(3)18(27)24(16)5-2/h13-14H,4-12H2,1-3H3,(H,19,26)/t14-/m0/s1.
What are the key properties of (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
(3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 378.48 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-ethyl-3-[2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 95201410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).