N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide

C16H17BrN4O3S — CID 86874838

IUPACN-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cc(NC(=O)CNC(=O)CCC(=O)Nc2nccs2)ccc1Br
InChIInChI=1S/C16H17BrN4O3S/c1-10-8-11(2-3-12(10)17)20-15(24)9-19-13(22)4-5-14(23)21-16-18-6-7-25-16/h2-3,6-8H,4-5,9H2,1H3,(H,19,22)(H,20,24)(H,18,21,23)
InChIKeyOQABYHHHGDCURO-UHFFFAOYSA-N
MW425.31 g/mol
LogP2.69
Rot. Bonds7

About N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide

N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide (PubChem CID 86874838) has the molecular formula C16H17BrN4O3S and a molecular weight of 425.31 g/mol. Its IUPAC name is N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide
PubChem CID86874838
Molecular FormulaC16H17BrN4O3S
Molecular Weight425.31 g/mol
Exact Mass424.02
IUPAC NameN-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide
SMILESCc1cc(NC(=O)CNC(=O)CCC(=O)Nc2nccs2)ccc1Br
InChIInChI=1S/C16H17BrN4O3S/c1-10-8-11(2-3-12(10)17)20-15(24)9-19-13(22)4-5-14(23)21-16-18-6-7-25-16/h2-3,6-8H,4-5,9H2,1H3,(H,19,22)(H,20,24)(H,18,21,23)
InChIKeyOQABYHHHGDCURO-UHFFFAOYSA-N
XLogP2.69
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23822862
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23907193
N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23818664
N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 3535317
N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 113000611
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
4-(4-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 23849935
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102
N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109024054
3-acetamido-N-(1,3-thiazol-2-yl)propanamide
CID 2552425

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide (CID 86874838) is N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide is Cc1cc(NC(=O)CNC(=O)CCC(=O)Nc2nccs2)ccc1Br.
What is the InChIKey of N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is OQABYHHHGDCURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3S/c1-10-8-11(2-3-12(10)17)20-15(24)9-19-13(22)4-5-14(23)21-16-18-6-7-25-16/h2-3,6-8H,4-5,9H2,1H3,(H,19,22)(H,20,24)(H,18,21,23).
What are the key properties of N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide?
N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 425.31 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 86874838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).