3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C20H26BrN3O5S — CID 17079973

IUPAC3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1Br
InChIInChI=1S/C20H26BrN3O5S/c1-12(2)6-9-29-17(25)11-15-19(27)22-7-8-24(15)20(30)23-18(26)13-4-5-16(28-3)14(21)10-13/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,22,27)(H,23,26,30)
InChIKeyDAPYHAXKVILNOI-UHFFFAOYSA-N
MW500.42 g/mol
LogP2.25
Rot. Bonds7

About 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17079973) has the molecular formula C20H26BrN3O5S and a molecular weight of 500.42 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17079973
Molecular FormulaC20H26BrN3O5S
Molecular Weight500.42 g/mol
Exact Mass499.08
IUPAC Name3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1Br
InChIInChI=1S/C20H26BrN3O5S/c1-12(2)6-9-29-17(25)11-15-19(27)22-7-8-24(15)20(30)23-18(26)13-4-5-16(28-3)14(21)10-13/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,22,27)(H,23,26,30)
InChIKeyDAPYHAXKVILNOI-UHFFFAOYSA-N
XLogP2.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)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

3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079728
3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791640
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
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-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
3-methylbutyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17079951
oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17339742
pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611
propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355805
3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352300

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17079973) is 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1Br.
What is the InChIKey of 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DAPYHAXKVILNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O5S/c1-12(2)6-9-29-17(25)11-15-19(27)22-7-8-24(15)20(30)23-18(26)13-4-5-16(28-3)14(21)10-13/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,22,27)(H,23,26,30).
What are the key properties of 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 500.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17079973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).