2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C26H33N3O4S — CID 54787821

IUPAC2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)OCCc1ccccc1
InChIInChI=1S/C26H33N3O4S/c30-22(33-9-6-17-4-2-1-3-5-17)13-21-23(31)27-7-8-29(21)25(34)28-24(32)26-14-18-10-19(15-26)12-20(11-18)16-26/h1-5,18-21H,6-16H2,(H,27,31)(H,28,32,34)
InChIKeyJQHRGTUIXUXBNE-UHFFFAOYSA-N
MW483.63 g/mol
LogP2.58
Rot. Bonds6

About 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 54787821) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID54787821
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)OCCc1ccccc1
InChIInChI=1S/C26H33N3O4S/c30-22(33-9-6-17-4-2-1-3-5-17)13-21-23(31)27-7-8-29(21)25(34)28-24(32)26-14-18-10-19(15-26)12-20(11-18)16-26/h1-5,18-21H,6-16H2,(H,27,31)(H,28,32,34)
InChIKeyJQHRGTUIXUXBNE-UHFFFAOYSA-N
XLogP2.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947662
2-phenylethyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4947676
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 42426992
ethyl 4-oxo-4-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]butanoate
CID 42427005
ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
CID 6235086
2-phenylethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947708
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 54787821) is 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is JQHRGTUIXUXBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c30-22(33-9-6-17-4-2-1-3-5-17)13-21-23(31)27-7-8-29(21)25(34)28-24(32)26-14-18-10-19(15-26)12-20(11-18)16-26/h1-5,18-21H,6-16H2,(H,27,31)(H,28,32,34).
What are the key properties of 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 483.63 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54787821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).