2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C20H23ClN4O2S — CID 55860099

IUPAC2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCN(c3cccc(Cl)n3)CC2)c1
InChIInChI=1S/C20H23ClN4O2S/c1-15-4-2-5-16(12-15)22-19(26)13-28-14-20(27)25-10-8-24(9-11-25)18-7-3-6-17(21)23-18/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)
InChIKeyMZFLTSVDVWJNMM-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.06
Rot. Bonds6

About 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 55860099) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID55860099
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCN(c3cccc(Cl)n3)CC2)c1
InChIInChI=1S/C20H23ClN4O2S/c1-15-4-2-5-16(12-15)22-19(26)13-28-14-20(27)25-10-8-24(9-11-25)18-7-3-6-17(21)23-18/h2-7,12H,8-11,13-14H2,1H3,(H,22,26)
InChIKeyMZFLTSVDVWJNMM-UHFFFAOYSA-N
XLogP3.06
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9146230
N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9255116
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55656628
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 42906074
N-(3-methylphenyl)-2-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 43044624
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 39075982
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
N-(2,3-dichlorophenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 51158819
1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone
CID 60526232
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
N-(3-methylphenyl)-2-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]sulfanylacetamide
CID 134039965

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 55860099) is 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)N2CCN(c3cccc(Cl)n3)CC2)c1.
What is the InChIKey of 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is MZFLTSVDVWJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-15-4-2-5-16(12-15)22-19(26)13-28-14-20(27)25-10-8-24(9-11-25)18-7-3-6-17(21)23-18/h2-7,12H,8-11,13-14H2,1H3,(H,22,26).
What are the key properties of 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 418.95 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 55860099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).