2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C22H31N3O5S — CID 17140682

IUPAC2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C22H31N3O5S/c1-14(2)12-29-17-7-5-6-16(10-17)20(27)24-22(31)25-9-8-23-21(28)18(25)11-19(26)30-13-15(3)4/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3,(H,23,28)(H,24,27,31)
InChIKeyPQMACXMEZMNHGV-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.13
Rot. Bonds8

About 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17140682) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17140682
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C22H31N3O5S/c1-14(2)12-29-17-7-5-6-16(10-17)20(27)24-22(31)25-9-8-23-21(28)18(25)11-19(26)30-13-15(3)4/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3,(H,23,28)(H,24,27,31)
InChIKeyPQMACXMEZMNHGV-UHFFFAOYSA-N
XLogP2.13
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140694
2-methylpropyl 2-[1-[(3-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17150137
2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17142764
ethyl 2-[1-[(3-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957091
pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17142769
2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957743
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
2-methylpropyl 2-[1-[(4-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17141646
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288
2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045408
pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17140682) is 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OCC(C)C)c1.
What is the InChIKey of 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is PQMACXMEZMNHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-14(2)12-29-17-7-5-6-16(10-17)20(27)24-22(31)25-9-8-23-21(28)18(25)11-19(26)30-13-15(3)4/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3,(H,23,28)(H,24,27,31).
What are the key properties of 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 449.57 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17140682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).