3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C17H20BrN3O2S — CID 3495587

IUPAC3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCc1nc(NC(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)sc1C
InChIInChI=1S/C17H20BrN3O2S/c1-10(2)21(16(23)13-6-5-7-14(18)8-13)9-15(22)20-17-19-11(3)12(4)24-17/h5-8,10H,9H2,1-4H3,(H,19,20,22)
InChIKeyNEZLLPSJMOPEEW-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.01
Rot. Bonds5

About 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide

3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 3495587) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID3495587
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC Name3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCc1nc(NC(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)sc1C
InChIInChI=1S/C17H20BrN3O2S/c1-10(2)21(16(23)13-6-5-7-14(18)8-13)9-15(22)20-17-19-11(3)12(4)24-17/h5-8,10H,9H2,1-4H3,(H,19,20,22)
InChIKeyNEZLLPSJMOPEEW-UHFFFAOYSA-N
XLogP4.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 4008748
2-[dimethylcarbamoyl(propan-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 42768385
N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2-methylbenzamide
CID 7201799
3,4-dichloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 5198515
3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1052200
N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 813342
(E)-N-[(2R)-butan-2-yl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 7237051
N-[2-(dimethylamino)ethyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methoxybenzamide
CID 42771484
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 5098798
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 3651293
N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-methoxybenzamide
CID 3287313
N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide
CID 4129672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 3495587) is 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide is Cc1nc(NC(=O)CN(C(=O)c2cccc(Br)c2)C(C)C)sc1C.
What is the InChIKey of 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is NEZLLPSJMOPEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-10(2)21(16(23)13-6-5-7-14(18)8-13)9-15(22)20-17-19-11(3)12(4)24-17/h5-8,10H,9H2,1-4H3,(H,19,20,22).
What are the key properties of 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 410.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 3495587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).