3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C16H17BrN4OS — CID 19559947

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)CCn3nc(C)c(Br)c3C)sc2c1
InChIInChI=1S/C16H17BrN4OS/c1-9-4-5-12-13(8-9)23-16(18-12)19-14(22)6-7-21-11(3)15(17)10(2)20-21/h4-5,8H,6-7H2,1-3H3,(H,18,19,22)
InChIKeyDFOZHSFIMVCFQT-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.21
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 19559947) has the molecular formula C16H17BrN4OS and a molecular weight of 393.31 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID19559947
Molecular FormulaC16H17BrN4OS
Molecular Weight393.31 g/mol
Exact Mass392.03
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)CCn3nc(C)c(Br)c3C)sc2c1
InChIInChI=1S/C16H17BrN4OS/c1-9-4-5-12-13(8-9)23-16(18-12)19-14(22)6-7-21-11(3)15(17)10(2)20-21/h4-5,8H,6-7H2,1-3H3,(H,18,19,22)
InChIKeyDFOZHSFIMVCFQT-UHFFFAOYSA-N
XLogP4.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloro-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19552362
3-(4-iodo-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19549923
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296
2-(4-bromo-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19517786
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 19525630
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18126299
N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide
CID 170553043
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
N-(2-hydroxyethyl)-N'-(6-methyl-1,3-benzothiazol-2-yl)butanediamide
CID 2067233
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 110686960

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 19559947) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc2nc(NC(=O)CCn3nc(C)c(Br)c3C)sc2c1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is DFOZHSFIMVCFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4OS/c1-9-4-5-12-13(8-9)23-16(18-12)19-14(22)6-7-21-11(3)15(17)10(2)20-21/h4-5,8H,6-7H2,1-3H3,(H,18,19,22).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 393.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 19559947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).