ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate

C15H18N4O3S — CID 126201367

IUPACethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc3conc3c2)CC1
InChIInChI=1S/C15H18N4O3S/c1-2-21-15(20)19-7-5-18(6-8-19)14(23)16-12-4-3-11-10-22-17-13(11)9-12/h3-4,9-10H,2,5-8H2,1H3,(H,16,23)
InChIKeyPOEZRTLELTXNOP-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.30
Rot. Bonds2

About ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate

ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate (PubChem CID 126201367) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
PubChem CID126201367
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Nameethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc3conc3c2)CC1
InChIInChI=1S/C15H18N4O3S/c1-2-21-15(20)19-7-5-18(6-8-19)14(23)16-12-4-3-11-10-22-17-13(11)9-12/h3-4,9-10H,2,5-8H2,1H3,(H,16,23)
InChIKeyPOEZRTLELTXNOP-UHFFFAOYSA-N
XLogP2.30
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 23827878
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
ethyl 4-(quinoxalin-6-ylcarbamoyl)piperazine-1-carboxylate
CID 798084
ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
CID 56613102
ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate
CID 1072904
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-[(1-methylindazol-6-yl)carbamoyl]piperazine-1-carboxylate
CID 72889347
2-(4-ethoxycarbonylpiperazin-1-yl)-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid
CID 46326975
ethyl 4-(3-methyl-1,2-oxazole-4-carbonyl)piperazine-1-carboxylate
CID 110853959
ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 24761610
ethyl 4-[methyl(naphthalen-2-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10499484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate (CID 126201367) is ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)Nc2ccc3conc3c2)CC1.
What is the InChIKey of ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate?
The InChIKey is POEZRTLELTXNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-2-21-15(20)19-7-5-18(6-8-19)14(23)16-12-4-3-11-10-22-17-13(11)9-12/h3-4,9-10H,2,5-8H2,1H3,(H,16,23).
What are the key properties of ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate?
ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate is sourced from PubChem (CID 126201367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).