2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C21H25ClN4O2S — CID 112815732

IUPAC2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-15-4-3-5-16(2)21(15)24-18(27)13-25-8-10-26(11-9-25)20(28)14-29-19-7-6-17(22)12-23-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27)
InChIKeyKQGWXILSCMVPJY-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.23
Rot. Bonds6

About 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 112815732) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID112815732
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-15-4-3-5-16(2)21(15)24-18(27)13-25-8-10-26(11-9-25)20(28)14-29-19-7-6-17(22)12-23-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27)
InChIKeyKQGWXILSCMVPJY-UHFFFAOYSA-N
XLogP3.23
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 24674862
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 8787509
2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 24670764
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 35520827
2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850757
N-(2,6-dimethylphenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 27929631
2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021527
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8557874
N-(2,6-dimethylphenyl)-2-[4-[2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 39761968
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-chlorobenzoate
CID 55476155
N-(2,6-dimethylphenyl)-2-[4-[2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 55640137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 112815732) is 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2ccc(Cl)cn2)CC1.
What is the InChIKey of 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is KQGWXILSCMVPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-15-4-3-5-16(2)21(15)24-18(27)13-25-8-10-26(11-9-25)20(28)14-29-19-7-6-17(22)12-23-19/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 432.98 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 112815732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).