(5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C17H29N5O3 — CID 7367328

IUPAC(5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/CCN2CCNCC2)C1=O
InChIInChI=1S/C17H29N5O3/c1-2-3-4-5-9-22-16(24)14(15(23)20-17(22)25)13-19-8-12-21-10-6-18-7-11-21/h13-14,18H,2-12H2,1H3,(H,20,23,25)/b19-13+/t14-/m0/s1
InChIKeyOOZPDLNDAVANQP-ITRAFESCSA-N
MW351.45 g/mol
LogP0.24
Rot. Bonds9

About (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7367328) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7367328
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name(5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)[C@H](/C=N/CCN2CCNCC2)C1=O
InChIInChI=1S/C17H29N5O3/c1-2-3-4-5-9-22-16(24)14(15(23)20-17(22)25)13-19-8-12-21-10-6-18-7-11-21/h13-14,18H,2-12H2,1H3,(H,20,23,25)/b19-13+/t14-/m0/s1
InChIKeyOOZPDLNDAVANQP-ITRAFESCSA-N
XLogP0.24
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione 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

1,3-Dimethyl-5-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7001000
(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995333
(5R)-5-(2-piperidin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995334
(5R)-1-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997407
(5S)-1-ethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997543
(5S)-1-ethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997544
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 6998197
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 6998198

Frequently Asked Questions

What is the IUPAC name of (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7367328) is (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CCCCCCN1C(=O)NC(=O)[C@H](/C=N/CCN2CCNCC2)C1=O.
What is the InChIKey of (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OOZPDLNDAVANQP-ITRAFESCSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-2-3-4-5-9-22-16(24)14(15(23)20-17(22)25)13-19-8-12-21-10-6-18-7-11-21/h13-14,18H,2-12H2,1H3,(H,20,23,25)/b19-13+/t14-/m0/s1.
What are the key properties of (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 351.45 g/mol, XLogP of 0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-hexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).