N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide

C15H16BrN3O3S — CID 55776172

IUPACN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2nc(CC(N)=O)cs2)c(Br)c1
InChIInChI=1S/C15H16BrN3O3S/c1-8-3-4-12(11(16)5-8)22-9(2)14(21)19-15-18-10(7-23-15)6-13(17)20/h3-5,7,9H,6H2,1-2H3,(H2,17,20)(H,18,19,21)
InChIKeyBRXBNXDKVATXAT-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.65
Rot. Bonds6

About N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide

N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide (PubChem CID 55776172) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide
PubChem CID55776172
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC NameN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2nc(CC(N)=O)cs2)c(Br)c1
InChIInChI=1S/C15H16BrN3O3S/c1-8-3-4-12(11(16)5-8)22-9(2)14(21)19-15-18-10(7-23-15)6-13(17)20/h3-5,7,9H,6H2,1-2H3,(H2,17,20)(H,18,19,21)
InChIKeyBRXBNXDKVATXAT-UHFFFAOYSA-N
XLogP2.65
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(3-methylphenoxy)propanamide
CID 18139540
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(4-chlorophenoxy)propanamide
CID 51258071
(2R)-2-(2-bromo-4-methylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 51958424
ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1080646
ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 18287510
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-methylbutanamide
CID 24630482
2-(2-bromo-4-methylphenoxy)propanehydrazide
CID 2789718
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide
CID 120508965
N-(4-aminophenyl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 43200099
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
ethyl 2-[2-[2-(2,3-dichlorophenoxy)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 55686119
2-(2-bromo-4-methylphenoxy)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78888618

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide (CID 55776172) is N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide is Cc1ccc(OC(C)C(=O)Nc2nc(CC(N)=O)cs2)c(Br)c1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide?
The InChIKey is BRXBNXDKVATXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-8-3-4-12(11(16)5-8)22-9(2)14(21)19-15-18-10(7-23-15)6-13(17)20/h3-5,7,9H,6H2,1-2H3,(H2,17,20)(H,18,19,21).
What are the key properties of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide?
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide has a molecular weight of 398.28 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide is sourced from PubChem (CID 55776172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).