pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C19H31N3O4S — CID 54786823

IUPACpentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CC1CCCC1
InChIInChI=1S/C19H31N3O4S/c1-2-3-6-11-26-17(24)13-15-18(25)20-9-10-22(15)19(27)21-16(23)12-14-7-4-5-8-14/h14-15H,2-13H2,1H3,(H,20,25)(H,21,23,27)
InChIKeyMXYGCAJMIIOSBN-UHFFFAOYSA-N
MW397.54 g/mol
LogP1.89
Rot. Bonds8

About pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54786823) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54786823
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Namepentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CC1CCCC1
InChIInChI=1S/C19H31N3O4S/c1-2-3-6-11-26-17(24)13-15-18(25)20-9-10-22(15)19(27)21-16(23)12-14-7-4-5-8-14/h14-15H,2-13H2,1H3,(H,20,25)(H,21,23,27)
InChIKeyMXYGCAJMIIOSBN-UHFFFAOYSA-N
XLogP1.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
cyclohexyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293213
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293218
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 54786823) is pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CC1CCCC1.
What is the InChIKey of pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MXYGCAJMIIOSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-2-3-6-11-26-17(24)13-15-18(25)20-9-10-22(15)19(27)21-16(23)12-14-7-4-5-8-14/h14-15H,2-13H2,1H3,(H,20,25)(H,21,23,27).
What are the key properties of pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 397.54 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54786823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).