N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H19BrFN3O2S — CID 39920020

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1sc(Cc2ccc(F)cc2)nc1C
InChIInChI=1S/C21H19BrFN3O2S/c1-12-9-15(22)5-8-17(12)26-18(27)11-24-21(28)20-13(2)25-19(29-20)10-14-3-6-16(23)7-4-14/h3-9H,10-11H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyYRFDKESZQMMIDQ-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.62
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 39920020) has the molecular formula C21H19BrFN3O2S and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID39920020
Molecular FormulaC21H19BrFN3O2S
Molecular Weight476.37 g/mol
Exact Mass475.04
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1sc(Cc2ccc(F)cc2)nc1C
InChIInChI=1S/C21H19BrFN3O2S/c1-12-9-15(22)5-8-17(12)26-18(27)11-24-21(28)20-13(2)25-19(29-20)10-14-3-6-16(23)7-4-14/h3-9H,10-11H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyYRFDKESZQMMIDQ-UHFFFAOYSA-N
XLogP4.62
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 39920020) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)c1sc(Cc2ccc(F)cc2)nc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is YRFDKESZQMMIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O2S/c1-12-9-15(22)5-8-17(12)26-18(27)11-24-21(28)20-13(2)25-19(29-20)10-14-3-6-16(23)7-4-14/h3-9H,10-11H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 476.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 39920020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).