(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid

C20H18ClN3O3S — CID 67415047

IUPAC(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2Cl)ns1
InChIInChI=1S/C20H18ClN3O3S/c21-16-9-5-4-8-15(16)19-23-17(28-24-19)12-22-20(27)14(11-18(25)26)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,27)(H,25,26)/t14-/m1/s1
InChIKeyNWSUMJLPNKJWOY-CQSZACIVSA-N
MW415.90 g/mol
LogP3.81
Rot. Bonds8

About (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid (PubChem CID 67415047) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid
PubChem CID67415047
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2Cl)ns1
InChIInChI=1S/C20H18ClN3O3S/c21-16-9-5-4-8-15(16)19-23-17(28-24-19)12-22-20(27)14(11-18(25)26)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,27)(H,25,26)/t14-/m1/s1
InChIKeyNWSUMJLPNKJWOY-CQSZACIVSA-N
XLogP3.81
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid 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

(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67413965
3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-4-oxobutanoic acid
CID 67209556
(3R)-3-benzyl-4-[[4-[2-(3-fluorophenyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
CID 68628814
(3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
CID 67402179
5-(chloromethyl)-3-(2-chlorophenyl)-1,2,4-thiadiazole
CID 15133747
3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75992807
3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209946
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
1-[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]-3-(2-hydroxyethyl)urea
CID 75505433
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid
CID 11448220

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid (CID 67415047) is (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2Cl)ns1.
What is the InChIKey of (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is NWSUMJLPNKJWOY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c21-16-9-5-4-8-15(16)19-23-17(28-24-19)12-22-20(27)14(11-18(25)26)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,27)(H,25,26)/t14-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 415.90 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67415047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).