2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C25H29N3O6S — CID 17356028

IUPAC2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C25H29N3O6S/c1-32-15-16-33-21-10-6-5-9-19(21)23(30)27-25(35)28-13-12-26-24(31)20(28)17-22(29)34-14-11-18-7-3-2-4-8-18/h2-10,20H,11-17H2,1H3,(H,26,31)(H,27,30,35)
InChIKeyMQPBXRRWSGEERR-UHFFFAOYSA-N
MW499.59 g/mol
LogP1.70
Rot. Bonds10

About 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17356028) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17356028
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C25H29N3O6S/c1-32-15-16-33-21-10-6-5-9-19(21)23(30)27-25(35)28-13-12-26-24(31)20(28)17-22(29)34-14-11-18-7-3-2-4-8-18/h2-10,20H,11-17H2,1H3,(H,26,31)(H,27,30,35)
InChIKeyMQPBXRRWSGEERR-UHFFFAOYSA-N
XLogP1.70
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356044
3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933920
dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17046717
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926862
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17356028) is 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is COCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MQPBXRRWSGEERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-32-15-16-33-21-10-6-5-9-19(21)23(30)27-25(35)28-13-12-26-24(31)20(28)17-22(29)34-14-11-18-7-3-2-4-8-18/h2-10,20H,11-17H2,1H3,(H,26,31)(H,27,30,35).
What are the key properties of 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 499.59 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17356028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).