N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide

C25H28N4O2S — CID 56583301

IUPACN-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2ccnc3ccccc23)CC1
InChIInChI=1S/C25H28N4O2S/c1-2-19-7-3-5-9-21(19)27-24(30)17-28-13-15-29(16-14-28)25(31)18-32-23-11-12-26-22-10-6-4-8-20(22)23/h3-12H,2,13-18H2,1H3,(H,27,30)
InChIKeyPIMIXNTWLQIKRR-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.67
Rot. Bonds7

About N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide (PubChem CID 56583301) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide
PubChem CID56583301
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2ccnc3ccccc23)CC1
InChIInChI=1S/C25H28N4O2S/c1-2-19-7-3-5-9-21(19)27-24(30)17-28-13-15-29(16-14-28)25(31)18-32-23-11-12-26-22-10-6-4-8-20(22)23/h3-12H,2,13-18H2,1H3,(H,27,30)
InChIKeyPIMIXNTWLQIKRR-UHFFFAOYSA-N
XLogP3.67
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide (CID 56583301) is N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide is CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2ccnc3ccccc23)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide?
The InChIKey is PIMIXNTWLQIKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-2-19-7-3-5-9-21(19)27-24(30)17-28-13-15-29(16-14-28)25(31)18-32-23-11-12-26-22-10-6-4-8-20(22)23/h3-12H,2,13-18H2,1H3,(H,27,30).
What are the key properties of N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide has a molecular weight of 448.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-(2-quinolin-4-ylsulfanylacetyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 56583301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).