4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide

C18H30N4O3S — CID 126854572

IUPAC4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCC2CCN(C3CCSCC3)CC2)C(=O)C1=O
InChIInChI=1S/C18H30N4O3S/c1-2-20-9-10-22(17(24)16(20)23)18(25)19-13-14-3-7-21(8-4-14)15-5-11-26-12-6-15/h14-15H,2-13H2,1H3,(H,19,25)
InChIKeyHBEYQRZBTRDDEO-UHFFFAOYSA-N
MW382.53 g/mol
LogP0.99
Rot. Bonds4

About 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide

4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide (PubChem CID 126854572) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide
PubChem CID126854572
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCC2CCN(C3CCSCC3)CC2)C(=O)C1=O
InChIInChI=1S/C18H30N4O3S/c1-2-20-9-10-22(17(24)16(20)23)18(25)19-13-14-3-7-21(8-4-14)15-5-11-26-12-6-15/h14-15H,2-13H2,1H3,(H,19,25)
InChIKeyHBEYQRZBTRDDEO-UHFFFAOYSA-N
XLogP0.99
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

1-(2-methoxyethyl)-3-[[1-(thian-4-yl)piperidin-4-yl]methyl]urea
CID 91814305
4-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
CID 146078077
N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
CID 91814292
N-[(1-cyclopentylpiperidin-4-yl)methyl]-2,2-dimethylpropanamide
CID 16895618
5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
CID 91814232
N-(thian-4-ylmethyl)acetamide
CID 91415666
N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]acetamide
CID 102736375
N'-(4-methoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109804
N-[[1-(thian-4-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzamide
CID 91814223
4-ethyl-N-(7-oxaspiro[3.5]nonan-3-yl)-2,3-dioxopiperazine-1-carboxamide
CID 122276478
2-(2-chlorophenyl)-N-[[1-[(3R)-thiolan-3-yl]piperidin-4-yl]methyl]acetamide
CID 100681734
N'-(4-ethoxyphenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 91624160

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide (CID 126854572) is 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide is CCN1CCN(C(=O)NCC2CCN(C3CCSCC3)CC2)C(=O)C1=O.
What is the InChIKey of 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide?
The InChIKey is HBEYQRZBTRDDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-2-20-9-10-22(17(24)16(20)23)18(25)19-13-14-3-7-21(8-4-14)15-5-11-26-12-6-15/h14-15H,2-13H2,1H3,(H,19,25).
What are the key properties of 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide?
4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,3-dioxo-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 126854572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).