propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

C20H27N3O7S — CID 4995177

IUPACpropyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H27N3O7S/c1-5-8-30-16(24)11-13-19(26)21-6-7-23(13)20(31)22-18(25)12-9-14(27-2)17(29-4)15(10-12)28-3/h9-10,13H,5-8,11H2,1-4H3,(H,21,26)(H,22,25,31)
InChIKeyJBCGGICXQQAYCH-UHFFFAOYSA-N
MW453.52 g/mol
LogP0.87
Rot. Bonds8

About propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 4995177) has the molecular formula C20H27N3O7S and a molecular weight of 453.52 g/mol. Its IUPAC name is propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID4995177
Molecular FormulaC20H27N3O7S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Namepropyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H27N3O7S/c1-5-8-30-16(24)11-13-19(26)21-6-7-23(13)20(31)22-18(25)12-9-14(27-2)17(29-4)15(10-12)28-3/h9-10,13H,5-8,11H2,1-4H3,(H,21,26)(H,22,25,31)
InChIKeyJBCGGICXQQAYCH-UHFFFAOYSA-N
XLogP0.87
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
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
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288
decyl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094110
2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398
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
decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (CID 4995177) is propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is JBCGGICXQQAYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O7S/c1-5-8-30-16(24)11-13-19(26)21-6-7-23(13)20(31)22-18(25)12-9-14(27-2)17(29-4)15(10-12)28-3/h9-10,13H,5-8,11H2,1-4H3,(H,21,26)(H,22,25,31).
What are the key properties of propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 453.52 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 4995177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).