propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

C20H27N3O5S — CID 8757290

IUPACpropyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C20H27N3O5S/c1-3-11-27-15-7-5-14(6-8-15)18(25)22-20(29)23-10-9-21-19(26)16(23)13-17(24)28-12-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H,21,26)(H,22,25,29)/t16-/m1/s1
InChIKeyHWVXNBZRDYLDNJ-MRXNPFEDSA-N
MW421.52 g/mol
LogP1.63
Rot. Bonds8

About propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 8757290) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID8757290
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Namepropyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C20H27N3O5S/c1-3-11-27-15-7-5-14(6-8-15)18(25)22-20(29)23-10-9-21-19(26)16(23)13-17(24)28-12-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H,21,26)(H,22,25,29)/t16-/m1/s1
InChIKeyHWVXNBZRDYLDNJ-MRXNPFEDSA-N
XLogP1.63
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.63
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-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
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
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (CID 8757290) is propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCCC)cc1.
What is the InChIKey of propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is HWVXNBZRDYLDNJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-3-11-27-15-7-5-14(6-8-15)18(25)22-20(29)23-10-9-21-19(26)16(23)13-17(24)28-12-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H,21,26)(H,22,25,29)/t16-/m1/s1.
What are the key properties of propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 421.52 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 8757290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).