N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide

C21H19BrCl2N4O2S — CID 42662270

IUPACN-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide
SMILESCCC(C)C(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C21H19BrCl2N4O2S/c1-3-11(2)17(25-18(29)13-8-15(23)10-16(24)9-13)19(30)26-21-28-27-20(31-21)12-5-4-6-14(22)7-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyZKKMQEABJBABKB-UHFFFAOYSA-N
MW542.29 g/mol
LogP6.06
Rot. Bonds7

About N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide

N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide (PubChem CID 42662270) has the molecular formula C21H19BrCl2N4O2S and a molecular weight of 542.29 g/mol. Its IUPAC name is N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide
PubChem CID42662270
Molecular FormulaC21H19BrCl2N4O2S
Molecular Weight542.29 g/mol
Exact Mass539.98
IUPAC NameN-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide
SMILESCCC(C)C(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C21H19BrCl2N4O2S/c1-3-11(2)17(25-18(29)13-8-15(23)10-16(24)9-13)19(30)26-21-28-27-20(31-21)12-5-4-6-14(22)7-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyZKKMQEABJBABKB-UHFFFAOYSA-N
XLogP6.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.29
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 5022459
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-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide
CID 3946522
N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide
CID 98423394
3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42663097
(2S,3S)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chlorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370111
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 3309015
3,5-dichloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 4314681
N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
CID 98306060
N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
CID 98396989
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide?
The IUPAC name of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide (CID 42662270) is N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide is CCC(C)C(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)Nc1nnc(-c2cccc(Br)c2)s1.
What is the InChIKey of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide?
The InChIKey is ZKKMQEABJBABKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N4O2S/c1-3-11(2)17(25-18(29)13-8-15(23)10-16(24)9-13)19(30)26-21-28-27-20(31-21)12-5-4-6-14(22)7-12/h4-11,17H,3H2,1-2H3,(H,25,29)(H,26,28,30).
What are the key properties of N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide?
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide has a molecular weight of 542.29 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide is sourced from PubChem (CID 42662270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).