3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C24H27N3O5S — CID 4933920

IUPAC3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C24H27N3O5S/c1-31-20-12-6-5-11-18(20)22(29)26-24(33)27-14-13-25-23(30)19(27)16-21(28)32-15-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,19H,7,10,13-16H2,1H3,(H,25,30)(H,26,29,33)
InChIKeyOHWVWJVMOTZGAI-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.08
Rot. Bonds8

About 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4933920) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4933920
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C24H27N3O5S/c1-31-20-12-6-5-11-18(20)22(29)26-24(33)27-14-13-25-23(30)19(27)16-21(28)32-15-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,19H,7,10,13-16H2,1H3,(H,25,30)(H,26,29,33)
InChIKeyOHWVWJVMOTZGAI-UHFFFAOYSA-N
XLogP2.08
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.08
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'}

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Related Compounds

decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132
2-ethoxyethyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960891
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356044
3-phenylpropyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54792276
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959366
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4933920) is 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is OHWVWJVMOTZGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-31-20-12-6-5-11-18(20)22(29)26-24(33)27-14-13-25-23(30)19(27)16-21(28)32-15-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,19H,7,10,13-16H2,1H3,(H,25,30)(H,26,29,33).
What are the key properties of 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 469.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4933920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).