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

C18H30N6O3 — CID 95125960

IUPAC(3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(Cc2n[nH]c(=O)n2CC)CC1
InChIInChI=1S/C18H30N6O3/c1-3-22-10-7-19-17(26)14(22)12-16(25)23-8-5-13(6-9-23)11-15-20-21-18(27)24(15)4-2/h13-14H,3-12H2,1-2H3,(H,19,26)(H,21,27)/t14-/m0/s1
InChIKeyKVDKCVSVFXQICE-AWEZNQCLSA-N
MW378.48 g/mol
LogP-0.42
Rot. Bonds6

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

(3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 95125960) 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-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one
PubChem CID95125960
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name(3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(Cc2n[nH]c(=O)n2CC)CC1
InChIInChI=1S/C18H30N6O3/c1-3-22-10-7-19-17(26)14(22)12-16(25)23-8-5-13(6-9-23)11-15-20-21-18(27)24(15)4-2/h13-14H,3-12H2,1-2H3,(H,19,26)(H,21,27)/t14-/m0/s1
InChIKeyKVDKCVSVFXQICE-AWEZNQCLSA-N
XLogP-0.42
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-5-({1-[(2-ethylpiperidin-1-yl)acetyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50956423
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
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
4-ethyl-3-[[1-[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95123520
4-ethyl-3-[[1-[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95123521
(3R)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 95125961
(3R)-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 95201409
(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
2-[(3R)-3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 95205789

Frequently Asked Questions

What is the IUPAC name of (3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The IUPAC name of (3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one (CID 95125960) is (3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one is CCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(Cc2n[nH]c(=O)n2CC)CC1.
What is the InChIKey of (3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
The InChIKey is KVDKCVSVFXQICE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-3-22-10-7-19-17(26)14(22)12-16(25)23-8-5-13(6-9-23)11-15-20-21-18(27)24(15)4-2/h13-14H,3-12H2,1-2H3,(H,19,26)(H,21,27)/t14-/m0/s1.
What are the key properties of (3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one?
(3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 378.48 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-ethyl-3-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 95125960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).