[(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate

C17H17Cl2N3O4S — CID 124579497

IUPAC[(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
SMILESCc1nnc(NC(=O)CCC(=O)O[C@H](CCCl)C(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H17Cl2N3O4S/c1-10-21-22-17(27-10)20-14(23)6-7-15(24)26-13(8-9-18)16(25)11-2-4-12(19)5-3-11/h2-5,13H,6-9H2,1H3,(H,20,22,23)/t13-/m1/s1
InChIKeyZVZHDQDTQADVPT-CYBMUJFWSA-N
MW430.31 g/mol
LogP3.64
Rot. Bonds9

About [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate

[(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate (PubChem CID 124579497) has the molecular formula C17H17Cl2N3O4S and a molecular weight of 430.31 g/mol. Its IUPAC name is [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
PubChem CID124579497
Molecular FormulaC17H17Cl2N3O4S
Molecular Weight430.31 g/mol
Exact Mass429.03
IUPAC Name[(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
SMILESCc1nnc(NC(=O)CCC(=O)O[C@H](CCCl)C(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H17Cl2N3O4S/c1-10-21-22-17(27-10)20-14(23)6-7-15(24)26-13(8-9-18)16(25)11-2-4-12(19)5-3-11/h2-5,13H,6-9H2,1H3,(H,20,22,23)/t13-/m1/s1
InChIKeyZVZHDQDTQADVPT-CYBMUJFWSA-N
XLogP3.64
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
The IUPAC name of [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate (CID 124579497) is [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate is Cc1nnc(NC(=O)CCC(=O)O[C@H](CCCl)C(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
The InChIKey is ZVZHDQDTQADVPT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4S/c1-10-21-22-17(27-10)20-14(23)6-7-15(24)26-13(8-9-18)16(25)11-2-4-12(19)5-3-11/h2-5,13H,6-9H2,1H3,(H,20,22,23)/t13-/m1/s1.
What are the key properties of [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate?
[(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate has a molecular weight of 430.31 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 124579497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).