2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide

C22H21BrN4O2S — CID 50881015

IUPAC2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
SMILESCc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(Br)cc4)c(C)c3s2)n1
InChIInChI=1S/C22H21BrN4O2S/c1-12-9-18-21(30-22(24-18)27-14(3)10-13(2)26-27)15(4)20(12)25-19(28)11-29-17-7-5-16(23)6-8-17/h5-10H,11H2,1-4H3,(H,25,28)
InChIKeyVCPNMIVLKQLSKF-UHFFFAOYSA-N
MW485.41 g/mol
LogP5.50
Rot. Bonds5

About 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide

2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 50881015) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID50881015
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC Name2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
SMILESCc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(Br)cc4)c(C)c3s2)n1
InChIInChI=1S/C22H21BrN4O2S/c1-12-9-18-21(30-22(24-18)27-14(3)10-13(2)26-27)15(4)20(12)25-19(28)11-29-17-7-5-16(23)6-8-17/h5-10H,11H2,1-4H3,(H,25,28)
InChIKeyVCPNMIVLKQLSKF-UHFFFAOYSA-N
XLogP5.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-methoxyphenoxy)acetamide
CID 50880758
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(4-ethylphenoxy)acetamide
CID 50880907
2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50881004
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide
CID 50880933
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 50880683
N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
CID 50880375
N-(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)acetamide
CID 50881024
2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 43074030
2-(2,4-dichlorophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]propanamide
CID 50880792
2-(4-chloro-3-methylphenoxy)-N-[5,7-dimethyl-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-6-yl]acetamide
CID 50880946
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-5,7-dimethyl-1,3-benzothiazol-6-yl]-2-(3,5-dimethylphenoxy)acetamide
CID 50880959
2-(4-bromophenoxy)-N-(5-bromo-1,3-thiazol-2-yl)acetamide
CID 35524705

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide (CID 50881015) is 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide is Cc1cc(C)n(-c2nc3cc(C)c(NC(=O)COc4ccc(Br)cc4)c(C)c3s2)n1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is VCPNMIVLKQLSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-12-9-18-21(30-22(24-18)27-14(3)10-13(2)26-27)15(4)20(12)25-19(28)11-29-17-7-5-16(23)6-8-17/h5-10H,11H2,1-4H3,(H,25,28).
What are the key properties of 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide?
2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 485.41 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 50881015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).