N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide

C25H30N4OS — CID 15991419

IUPACN-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1
InChIInChI=1S/C25H30N4OS/c1-2-3-9-19-12-14-20(15-13-19)26-23(30)18-31-25-24(29-16-7-4-8-17-29)27-21-10-5-6-11-22(21)28-25/h5-6,10-15H,2-4,7-9,16-18H2,1H3,(H,26,30)
InChIKeyRZFJYDPYPUSFOY-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.69
Rot. Bonds8

About N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide

N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide (PubChem CID 15991419) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide
PubChem CID15991419
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC NameN-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1
InChIInChI=1S/C25H30N4OS/c1-2-3-9-19-12-14-20(15-13-19)26-23(30)18-31-25-24(29-16-7-4-8-17-29)27-21-10-5-6-11-22(21)28-25/h5-6,10-15H,2-4,7-9,16-18H2,1H3,(H,26,30)
InChIKeyRZFJYDPYPUSFOY-UHFFFAOYSA-N
XLogP5.69
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide (CID 15991419) is N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide is CCCCc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The InChIKey is RZFJYDPYPUSFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-2-3-9-19-12-14-20(15-13-19)26-23(30)18-31-25-24(29-16-7-4-8-17-29)27-21-10-5-6-11-22(21)28-25/h5-6,10-15H,2-4,7-9,16-18H2,1H3,(H,26,30).
What are the key properties of N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide has a molecular weight of 434.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetamide is sourced from PubChem (CID 15991419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).