butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C19H25N3O4S — CID 9298415

IUPACbutyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25N3O4S/c1-3-4-11-26-16(23)12-15-18(25)20-9-10-22(15)19(27)21-17(24)14-7-5-13(2)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,25)(H,21,24,27)/t15-/m1/s1
InChIKeyFWWRDYCJDQUMAY-OAHLLOKOSA-N
MW391.49 g/mol
LogP1.54
Rot. Bonds6

About butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 9298415) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID9298415
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Namebutyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25N3O4S/c1-3-4-11-26-16(23)12-15-18(25)20-9-10-22(15)19(27)21-17(24)14-7-5-13(2)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,25)(H,21,24,27)/t15-/m1/s1
InChIKeyFWWRDYCJDQUMAY-OAHLLOKOSA-N
XLogP1.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
methyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927027
2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
CID 17178625
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
pentyl 2-[1-[(4-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073578

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 9298415) is butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)cc1.
What is the InChIKey of butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is FWWRDYCJDQUMAY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-4-11-26-16(23)12-15-18(25)20-9-10-22(15)19(27)21-17(24)14-7-5-13(2)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,25)(H,21,24,27)/t15-/m1/s1.
What are the key properties of butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 391.49 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 9298415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).