pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

C17H23N3O4S2 — CID 17073557

IUPACpentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIInChI=1S/C17H23N3O4S2/c1-2-3-4-9-24-14(21)11-12-15(22)18-7-8-20(12)17(25)19-16(23)13-6-5-10-26-13/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,18,22)(H,19,23,25)
InChIKeyUNAZHGZGCGNYFK-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.69
Rot. Bonds7

About pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate

pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (PubChem CID 17073557) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
PubChem CID17073557
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Namepentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1
InChIInChI=1S/C17H23N3O4S2/c1-2-3-4-9-24-14(21)11-12-15(22)18-7-8-20(12)17(25)19-16(23)13-6-5-10-26-13/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,18,22)(H,19,23,25)
InChIKeyUNAZHGZGCGNYFK-UHFFFAOYSA-N
XLogP1.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 17094105
methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 2983718
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
CID 17178625
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 4946188
dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The IUPAC name of pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate (CID 17073557) is pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate.
What is the SMILES notation for pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The canonical SMILES for pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1.
What is the InChIKey of pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
The InChIKey is UNAZHGZGCGNYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-2-3-4-9-24-14(21)11-12-15(22)18-7-8-20(12)17(25)19-16(23)13-6-5-10-26-13/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,18,22)(H,19,23,25).
What are the key properties of pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate?
pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate has a molecular weight of 397.52 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate is sourced from PubChem (CID 17073557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).