N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide

C12H20N4OS — CID 84591849

IUPACN-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCSCC2)n(C)n1
InChIInChI=1S/C12H20N4OS/c1-10-8-11(15(2)14-10)13-12(17)9-16-4-3-6-18-7-5-16/h8H,3-7,9H2,1-2H3,(H,13,17)
InChIKeyTWAQVFYMUBFPPG-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.11
Rot. Bonds3

About N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide

N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide (PubChem CID 84591849) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide
PubChem CID84591849
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC NameN-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCCSCC2)n(C)n1
InChIInChI=1S/C12H20N4OS/c1-10-8-11(15(2)14-10)13-12(17)9-16-4-3-6-18-7-5-16/h8H,3-7,9H2,1-2H3,(H,13,17)
InChIKeyTWAQVFYMUBFPPG-UHFFFAOYSA-N
XLogP1.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 36800103
N-(2,5-dimethylpyrazol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 36801870
N-(2,5-dimethylpyrazol-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 36800668
2-(4-aminopiperidin-1-yl)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 79332492
2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 169215788
ethyl 4-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 36800258
2-(4-benzylpiperazin-1-yl)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 36845381
N-(2,5-dimethylpyrazol-3-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 32660135
N-(2,5-dimethylpyrazol-3-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 33019725
ethyl 1-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 36800218
N-(2,5-dimethylpyrazol-3-yl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetamide
CID 112805311
N-(2,5-dimethylpyrazol-3-yl)-2-[(3R)-3-(methylcarbamoylamino)pyrrolidin-1-yl]acetamide
CID 99784815

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide?
The IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide (CID 84591849) is N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide.
What is the SMILES notation for N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide?
The canonical SMILES for N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide is Cc1cc(NC(=O)CN2CCCSCC2)n(C)n1.
What is the InChIKey of N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide?
The InChIKey is TWAQVFYMUBFPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-10-8-11(15(2)14-10)13-12(17)9-16-4-3-6-18-7-5-16/h8H,3-7,9H2,1-2H3,(H,13,17).
What are the key properties of N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide?
N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide has a molecular weight of 268.39 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrazol-3-yl)-2-(1,4-thiazepan-4-yl)acetamide is sourced from PubChem (CID 84591849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).