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

C21H19Cl3N4O2S — CID 42662182

IUPAC2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-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(Cl)cc2)s1
InChIInChI=1S/C21H19Cl3N4O2S/c1-3-11(2)17(25-18(29)15-9-8-14(23)10-16(15)24)19(30)26-21-28-27-20(31-21)12-4-6-13(22)7-5-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyNDIHGNVUOIOMHV-UHFFFAOYSA-N
MW497.84 g/mol
LogP5.95
Rot. Bonds7

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

2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 42662182) has the molecular formula C21H19Cl3N4O2S and a molecular weight of 497.84 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID42662182
Molecular FormulaC21H19Cl3N4O2S
Molecular Weight497.84 g/mol
Exact Mass496.03
IUPAC Name2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-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(Cl)cc2)s1
InChIInChI=1S/C21H19Cl3N4O2S/c1-3-11(2)17(25-18(29)15-9-8-14(23)10-16(15)24)19(30)26-21-28-27-20(31-21)12-4-6-13(22)7-5-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyNDIHGNVUOIOMHV-UHFFFAOYSA-N
XLogP5.95
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.84
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3473148
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-[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
3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42663097
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide
CID 3946522
3,5-dichloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 4314681
2-methyl-N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]benzamide
CID 3348952
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 4679515
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide
CID 42757965
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-chlorophenyl)-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-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 42662182) is 2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)cc2)s1.
What is the InChIKey of 2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is NDIHGNVUOIOMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O2S/c1-3-11(2)17(25-18(29)15-9-8-14(23)10-16(15)24)19(30)26-21-28-27-20(31-21)12-4-6-13(22)7-5-12/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-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide?
2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 497.84 g/mol, XLogP of 5.95, 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-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 42662182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).