2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

C21H19BrN4OS — CID 19533316

IUPAC2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(C)n4cc(Br)c(C)n4)cc3)sc2c1
InChIInChI=1S/C21H19BrN4OS/c1-12-4-9-18-19(10-12)28-21(24-18)15-5-7-16(8-6-15)23-20(27)14(3)26-11-17(22)13(2)25-26/h4-11,14H,1-3H3,(H,23,27)
InChIKeyAFMSNNHYKFBARM-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.74
Rot. Bonds4

About 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 19533316) has the molecular formula C21H19BrN4OS and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
PubChem CID19533316
Molecular FormulaC21H19BrN4OS
Molecular Weight455.38 g/mol
Exact Mass454.05
IUPAC Name2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(C)n4cc(Br)c(C)n4)cc3)sc2c1
InChIInChI=1S/C21H19BrN4OS/c1-12-4-9-18-19(10-12)28-21(24-18)15-5-7-16(8-6-15)23-20(27)14(3)26-11-17(22)13(2)25-26/h4-11,14H,1-3H3,(H,23,27)
InChIKeyAFMSNNHYKFBARM-UHFFFAOYSA-N
XLogP5.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide with MolForge

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Related Compounds

2-acetamido-3-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
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N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
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1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
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CID 8020095
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CID 108888002
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
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CID 25353707
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4206170
4-chloro-1-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The IUPAC name of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (CID 19533316) is 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The canonical SMILES for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is Cc1ccc2nc(-c3ccc(NC(=O)C(C)n4cc(Br)c(C)n4)cc3)sc2c1.
What is the InChIKey of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The InChIKey is AFMSNNHYKFBARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4OS/c1-12-4-9-18-19(10-12)28-21(24-18)15-5-7-16(8-6-15)23-20(27)14(3)26-11-17(22)13(2)25-26/h4-11,14H,1-3H3,(H,23,27).
What are the key properties of 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 455.38 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpyrazol-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 19533316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).