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

C18H18BrN5O2S — CID 55786527

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C18H18BrN5O2S/c1-11-6-13(19)4-5-14(11)21-16(25)9-23(2)18(26)15-10-27-17(22-15)12-7-20-24(3)8-12/h4-8,10H,9H2,1-3H3,(H,21,25)
InChIKeyHFACABMDRSQUQK-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.33
Rot. Bonds5

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

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 55786527) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID55786527
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C18H18BrN5O2S/c1-11-6-13(19)4-5-14(11)21-16(25)9-23(2)18(26)15-10-27-17(22-15)12-7-20-24(3)8-12/h4-8,10H,9H2,1-3H3,(H,21,25)
InChIKeyHFACABMDRSQUQK-UHFFFAOYSA-N
XLogP3.33
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 55786527) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1csc(-c2cnn(C)c2)n1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is HFACABMDRSQUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c1-11-6-13(19)4-5-14(11)21-16(25)9-23(2)18(26)15-10-27-17(22-15)12-7-20-24(3)8-12/h4-8,10H,9H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 448.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55786527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).