(2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide

C20H18FN5OS — CID 51495819

IUPAC(2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1nnc(Cc2cccc(F)c2)s1)n1cnc2ccccc21
InChIInChI=1S/C20H18FN5OS/c1-2-16(26-12-22-15-8-3-4-9-17(15)26)19(27)23-20-25-24-18(28-20)11-13-6-5-7-14(21)10-13/h3-10,12,16H,2,11H2,1H3,(H,23,25,27)/t16-/m0/s1
InChIKeyNWMWGNINFDXINH-INIZCTEOSA-N
MW395.46 g/mol
LogP4.21
Rot. Bonds6

About (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 51495819) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID51495819
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name(2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1nnc(Cc2cccc(F)c2)s1)n1cnc2ccccc21
InChIInChI=1S/C20H18FN5OS/c1-2-16(26-12-22-15-8-3-4-9-17(15)26)19(27)23-20-25-24-18(28-20)11-13-6-5-7-14(21)10-13/h3-10,12,16H,2,11H2,1H3,(H,23,25,27)/t16-/m0/s1
InChIKeyNWMWGNINFDXINH-INIZCTEOSA-N
XLogP4.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide
CID 75357570
1-ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)urea
CID 166568163
1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-hydroxypentyl)urea
CID 111431681
2-(benzimidazol-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 43063903
2-(benzimidazol-1-yl)-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)butanamide
CID 16673634
1-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 86799721
(2R)-N-(2,4-difluorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7631288
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
2-(3-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 18076264
(2R)-2-(benzimidazol-1-yl)-N-[2-(cyclohexylmethyl)-5-methylpyrazol-3-yl]butanamide
CID 51495887
(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 119336943
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1086962

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 51495819) is (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide is CC[C@@H](C(=O)Nc1nnc(Cc2cccc(F)c2)s1)n1cnc2ccccc21.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is NWMWGNINFDXINH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-2-16(26-12-22-15-8-3-4-9-17(15)26)19(27)23-20-25-24-18(28-20)11-13-6-5-7-14(21)10-13/h3-10,12,16H,2,11H2,1H3,(H,23,25,27)/t16-/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 395.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 51495819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).