2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

C21H20BrFN4O2S — CID 3399915

IUPAC2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccccc1Br)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H20BrFN4O2S/c1-3-12(2)17(24-18(28)15-6-4-5-7-16(15)22)19(29)25-21-27-26-20(30-21)13-8-10-14(23)11-9-13/h4-12,17H,3H2,1-2H3,(H,24,28)(H,25,27,29)
InChIKeyXKRPBMVWGVBVRD-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.89
Rot. Bonds7

About 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide

2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 3399915) has the molecular formula C21H20BrFN4O2S and a molecular weight of 491.39 g/mol. Its IUPAC name is 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID3399915
Molecular FormulaC21H20BrFN4O2S
Molecular Weight491.39 g/mol
Exact Mass490.05
IUPAC Name2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccccc1Br)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H20BrFN4O2S/c1-3-12(2)17(24-18(28)15-6-4-5-7-16(15)22)19(29)25-21-27-26-20(30-21)13-8-10-14(23)11-9-13/h4-12,17H,3H2,1-2H3,(H,24,28)(H,25,27,29)
InChIKeyXKRPBMVWGVBVRD-UHFFFAOYSA-N
XLogP4.89
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide 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

2-methyl-N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]benzamide
CID 3348952
3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42663097
2-methoxy-N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 42757486
2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3473148
2-methoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3603844
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(2-phenylbutanoylamino)pentanamide
CID 3959404
2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4635560
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide
CID 5033038
3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 93100064
2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42662182
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 3399915) is 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is CCC(C)C(NC(=O)c1ccccc1Br)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is XKRPBMVWGVBVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O2S/c1-3-12(2)17(24-18(28)15-6-4-5-7-16(15)22)19(29)25-21-27-26-20(30-21)13-8-10-14(23)11-9-13/h4-12,17H,3H2,1-2H3,(H,24,28)(H,25,27,29).
What are the key properties of 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 491.39 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 3399915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).