2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

C21H29N3O5S — CID 17045450

IUPAC2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC(C)C
InChIInChI=1S/C21H29N3O5S/c1-4-11-28-17-8-6-5-7-15(17)19(26)23-21(30)24-10-9-22-20(27)16(24)12-18(25)29-13-14(2)3/h5-8,14,16H,4,9-13H2,1-3H3,(H,22,27)(H,23,26,30)
InChIKeyNTACIFNVVTYRJM-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.88
Rot. Bonds8

About 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 17045450) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID17045450
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC(C)C
InChIInChI=1S/C21H29N3O5S/c1-4-11-28-17-8-6-5-7-15(17)19(26)23-21(30)24-10-9-22-20(27)16(24)12-18(25)29-13-14(2)3/h5-8,14,16H,4,9-13H2,1-3H3,(H,22,27)(H,23,26,30)
InChIKeyNTACIFNVVTYRJM-UHFFFAOYSA-N
XLogP1.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926862
dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045472
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
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
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
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (CID 17045450) is 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is CCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is NTACIFNVVTYRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-4-11-28-17-8-6-5-7-15(17)19(26)23-21(30)24-10-9-22-20(27)16(24)12-18(25)29-13-14(2)3/h5-8,14,16H,4,9-13H2,1-3H3,(H,22,27)(H,23,26,30).
What are the key properties of 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 435.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 17045450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).