3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C27H32BrN3O5S — CID 17352300

IUPAC3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCc2ccccc2)cc1Br
InChIInChI=1S/C27H32BrN3O5S/c1-18(2)17-36-23-11-10-20(15-21(23)28)25(33)30-27(37)31-13-12-29-26(34)22(31)16-24(32)35-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,18,22H,6,9,12-14,16-17H2,1-2H3,(H,29,34)(H,30,33,37)
InChIKeyPVXOBNUKLLKBAP-UHFFFAOYSA-N
MW590.54 g/mol
LogP3.87
Rot. Bonds10

About 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17352300) has the molecular formula C27H32BrN3O5S and a molecular weight of 590.54 g/mol. Its IUPAC name is 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17352300
Molecular FormulaC27H32BrN3O5S
Molecular Weight590.54 g/mol
Exact Mass589.12
IUPAC Name3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCc2ccccc2)cc1Br
InChIInChI=1S/C27H32BrN3O5S/c1-18(2)17-36-23-11-10-20(15-21(23)28)25(33)30-27(37)31-13-12-29-26(34)22(31)16-24(32)35-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,18,22H,6,9,12-14,16-17H2,1-2H3,(H,29,34)(H,30,33,37)
InChIKeyPVXOBNUKLLKBAP-UHFFFAOYSA-N
XLogP3.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956149
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115
3-phenylpropyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54792276
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17074053
3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791820
pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073605
dodecyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086563
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973
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 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17352300) is 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCc2ccccc2)cc1Br.
What is the InChIKey of 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is PVXOBNUKLLKBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O5S/c1-18(2)17-36-23-11-10-20(15-21(23)28)25(33)30-27(37)31-13-12-29-26(34)22(31)16-24(32)35-14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,15,18,22H,6,9,12-14,16-17H2,1-2H3,(H,29,34)(H,30,33,37).
What are the key properties of 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 590.54 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17352300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).