propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C18H23N3O5S — CID 40684002

IUPACpropyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O5S/c1-3-10-26-15(22)11-14-17(24)19-8-9-21(14)18(27)20-16(23)12-4-6-13(25-2)7-5-12/h4-7,14H,3,8-11H2,1-2H3,(H,19,24)(H,20,23,27)/t14-/m1/s1
InChIKeyLIMUKDHNJIMYET-CQSZACIVSA-N
MW393.47 g/mol
LogP0.85
Rot. Bonds6

About propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 40684002) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID40684002
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Namepropyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H23N3O5S/c1-3-10-26-15(22)11-14-17(24)19-8-9-21(14)18(27)20-16(23)12-4-6-13(25-2)7-5-12/h4-7,14H,3,8-11H2,1-2H3,(H,19,24)(H,20,23,27)/t14-/m1/s1
InChIKeyLIMUKDHNJIMYET-CQSZACIVSA-N
XLogP0.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791516
propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4995177
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
CID 17178625
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 40684002) is propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is LIMUKDHNJIMYET-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-3-10-26-15(22)11-14-17(24)19-8-9-21(14)18(27)20-16(23)12-4-6-13(25-2)7-5-12/h4-7,14H,3,8-11H2,1-2H3,(H,19,24)(H,20,23,27)/t14-/m1/s1.
What are the key properties of propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 393.47 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 40684002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).