N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide

C22H34N4O2S — CID 37252743

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSCC(=O)N3CCCCC3)c(C)c2)CC1
InChIInChI=1S/C22H34N4O2S/c1-3-24-11-13-25(14-12-24)19-7-8-20(18(2)15-19)23-21(27)16-29-17-22(28)26-9-5-4-6-10-26/h7-8,15H,3-6,9-14,16-17H2,1-2H3,(H,23,27)
InChIKeyDABNSYJVKBRFAP-UHFFFAOYSA-N
MW418.61 g/mol
LogP2.82
Rot. Bonds7

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide (PubChem CID 37252743) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
PubChem CID37252743
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
SMILESCCN1CCN(c2ccc(NC(=O)CSCC(=O)N3CCCCC3)c(C)c2)CC1
InChIInChI=1S/C22H34N4O2S/c1-3-24-11-13-25(14-12-24)19-7-8-20(18(2)15-19)23-21(27)16-29-17-22(28)26-9-5-4-6-10-26/h7-8,15H,3-6,9-14,16-17H2,1-2H3,(H,23,27)
InChIKeyDABNSYJVKBRFAP-UHFFFAOYSA-N
XLogP2.82
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide (CID 37252743) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide is CCN1CCN(c2ccc(NC(=O)CSCC(=O)N3CCCCC3)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide?
The InChIKey is DABNSYJVKBRFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-3-24-11-13-25(14-12-24)19-7-8-20(18(2)15-19)23-21(27)16-29-17-22(28)26-9-5-4-6-10-26/h7-8,15H,3-6,9-14,16-17H2,1-2H3,(H,23,27).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide has a molecular weight of 418.61 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide is sourced from PubChem (CID 37252743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).