methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate

C21H21N3O4S — CID 7393662

IUPACmethyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-18(25)13-17-20(27)22-11-12-24(17)21(29)23-19(26)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,22,27)(H,23,26,29)/t17-/m0/s1
InChIKeyOYPZAXGOJLQBBY-KRWDZBQOSA-N
MW411.48 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate

methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 7393662) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID7393662
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-18(25)13-17-20(27)22-11-12-24(17)21(29)23-19(26)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,22,27)(H,23,26,29)/t17-/m0/s1
InChIKeyOYPZAXGOJLQBBY-KRWDZBQOSA-N
XLogP1.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.73
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

ethyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4926836
methyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927027
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
3-methylbutyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17079951
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
butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097114
methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2234110
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate (CID 7393662) is methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is OYPZAXGOJLQBBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-18(25)13-17-20(27)22-11-12-24(17)21(29)23-19(26)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,22,27)(H,23,26,29)/t17-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate?
methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 411.48 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 7393662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).