propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C22H25N3O4S — CID 4779136

IUPACpropyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C22H25N3O4S/c1-2-12-29-20(27)14-18-21(28)23-10-11-25(18)22(30)24-19(26)13-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,18H,2,10-14H2,1H3,(H,23,28)(H,24,26,30)
InChIKeyOAJWTGHKAOVEMZ-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.93
Rot. Bonds6

About propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4779136) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4779136
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namepropyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C22H25N3O4S/c1-2-12-29-20(27)14-18-21(28)23-10-11-25(18)22(30)24-19(26)13-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,18H,2,10-14H2,1H3,(H,23,28)(H,24,26,30)
InChIKeyOAJWTGHKAOVEMZ-UHFFFAOYSA-N
XLogP1.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4779136) is propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)Cc1cccc2ccccc12.
What is the InChIKey of propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is OAJWTGHKAOVEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-12-29-20(27)14-18-21(28)23-10-11-25(18)22(30)24-19(26)13-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,18H,2,10-14H2,1H3,(H,23,28)(H,24,26,30).
What are the key properties of propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 427.53 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[(2-naphthalen-1-ylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4779136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).