N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide

C20H25N5O2S — CID 25481432

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)Cc3c(C)nn(CC(C)C)c3C)sc2c1
InChIInChI=1S/C20H25N5O2S/c1-11(2)10-25-13(4)16(12(3)24-25)9-19(27)23-20-22-17-7-6-15(21-14(5)26)8-18(17)28-20/h6-8,11H,9-10H2,1-5H3,(H,21,26)(H,22,23,27)
InChIKeyXNEWOUZLIHIOJY-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.91
Rot. Bonds6

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide (PubChem CID 25481432) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
PubChem CID25481432
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)Cc3c(C)nn(CC(C)C)c3C)sc2c1
InChIInChI=1S/C20H25N5O2S/c1-11(2)10-25-13(4)16(12(3)24-25)9-19(27)23-20-22-17-7-6-15(21-14(5)26)8-18(17)28-20/h6-8,11H,9-10H2,1-5H3,(H,21,26)(H,22,23,27)
InChIKeyXNEWOUZLIHIOJY-UHFFFAOYSA-N
XLogP3.91
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51123615
N-(3-acetylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 9078844
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
5-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-methylbenzoic acid
CID 119255166
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 46674654
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 30515096
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 55651820
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 46289672
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 31039499
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 24627882

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide (CID 25481432) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide is CC(=O)Nc1ccc2nc(NC(=O)Cc3c(C)nn(CC(C)C)c3C)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
The InChIKey is XNEWOUZLIHIOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-11(2)10-25-13(4)16(12(3)24-25)9-19(27)23-20-22-17-7-6-15(21-14(5)26)8-18(17)28-20/h6-8,11H,9-10H2,1-5H3,(H,21,26)(H,22,23,27).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 25481432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).