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

C21H19Cl2FN4O2S — CID 3473148

IUPAC2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H19Cl2FN4O2S/c1-3-11(2)17(25-18(29)15-9-6-13(22)10-16(15)23)19(30)26-21-28-27-20(31-21)12-4-7-14(24)8-5-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyARVLPYDYPIVLCE-UHFFFAOYSA-N
MW481.38 g/mol
LogP5.43
Rot. Bonds7

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

2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 3473148) has the molecular formula C21H19Cl2FN4O2S and a molecular weight of 481.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID3473148
Molecular FormulaC21H19Cl2FN4O2S
Molecular Weight481.38 g/mol
Exact Mass480.06
IUPAC Name2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H19Cl2FN4O2S/c1-3-11(2)17(25-18(29)15-9-6-13(22)10-16(15)23)19(30)26-21-28-27-20(31-21)12-4-7-14(24)8-5-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyARVLPYDYPIVLCE-UHFFFAOYSA-N
XLogP5.43
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42662182
3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42663097
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
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide
CID 42757965
2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3399915
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide
CID 3584275
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 42757531
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42757733
N-[(2S,3S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]furan-2-carboxamide
CID 7411771
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
CID 42757881

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 3473148) is 2,4-dichloro-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 2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-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)c1ccc(Cl)cc1Cl)C(=O)Nc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is ARVLPYDYPIVLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O2S/c1-3-11(2)17(25-18(29)15-9-6-13(22)10-16(15)23)19(30)26-21-28-27-20(31-21)12-4-7-14(24)8-5-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30).
What are the key properties of 2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 481.38 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 3473148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).