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

C20H17BrFN3O2S — CID 55879134

IUPACN-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H17BrFN3O2S/c1-12-19(28-18(24-12)10-13-2-6-15(22)7-3-13)20(27)23-11-17(26)25-16-8-4-14(21)5-9-16/h2-9H,10-11H2,1H3,(H,23,27)(H,25,26)
InChIKeyVGADZYXHEAQRKU-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.31
Rot. Bonds6

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

N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55879134) has the molecular formula C20H17BrFN3O2S and a molecular weight of 462.34 g/mol. Its IUPAC name is N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55879134
Molecular FormulaC20H17BrFN3O2S
Molecular Weight462.34 g/mol
Exact Mass461.02
IUPAC NameN-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H17BrFN3O2S/c1-12-19(28-18(24-12)10-13-2-6-15(22)7-3-13)20(27)23-11-17(26)25-16-8-4-14(21)5-9-16/h2-9H,10-11H2,1H3,(H,23,27)(H,25,26)
InChIKeyVGADZYXHEAQRKU-UHFFFAOYSA-N
XLogP4.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 55879134) is N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is VGADZYXHEAQRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2S/c1-12-19(28-18(24-12)10-13-2-6-15(22)7-3-13)20(27)23-11-17(26)25-16-8-4-14(21)5-9-16/h2-9H,10-11H2,1H3,(H,23,27)(H,25,26).
What are the key properties of N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 462.34 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55879134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).