(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide

C18H15Cl2N3O2S — CID 100543248

IUPAC(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H15Cl2N3O2S/c1-2-15(25-14-9-7-13(20)8-10-14)16(24)21-18-23-22-17(26-18)11-3-5-12(19)6-4-11/h3-10,15H,2H2,1H3,(H,21,23,24)/t15-/m0/s1
InChIKeyBGHAHNOZLUBFIC-HNNXBMFYSA-N
MW408.31 g/mol
LogP5.31
Rot. Bonds6

About (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 100543248) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID100543248
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC Name(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H15Cl2N3O2S/c1-2-15(25-14-9-7-13(20)8-10-14)16(24)21-18-23-22-17(26-18)11-3-5-12(19)6-4-11/h3-10,15H,2H2,1H3,(H,21,23,24)/t15-/m0/s1
InChIKeyBGHAHNOZLUBFIC-HNNXBMFYSA-N
XLogP5.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)butanamide
CID 133235523
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenoxy)butanamide
CID 133210668
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622325
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622346
(2S)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991426
(2S)-2-(4-tert-butylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100721792
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenoxy)butanamide
CID 133202666
2-(3,5-dimethylphenoxy)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133162555
(2S)-2-(2-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100536622
methyl 2-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 3679744
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42757733
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125052242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 100543248) is (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide is CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is BGHAHNOZLUBFIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c1-2-15(25-14-9-7-13(20)8-10-14)16(24)21-18-23-22-17(26-18)11-3-5-12(19)6-4-11/h3-10,15H,2H2,1H3,(H,21,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 408.31 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 100543248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).