N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide

C21H28N4OS — CID 11971557

IUPACN-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESCC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H28N4OS/c1-17(2)27-19-8-6-18(7-9-19)23-21(26)10-12-24-13-15-25(16-14-24)20-5-3-4-11-22-20/h3-9,11,17H,10,12-16H2,1-2H3,(H,23,26)
InChIKeyNLRDBSFWXSZYJL-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.73
Rot. Bonds7

About N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide

N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (PubChem CID 11971557) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
PubChem CID11971557
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC NameN-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESCC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H28N4OS/c1-17(2)27-19-8-6-18(7-9-19)23-21(26)10-12-24-13-15-25(16-14-24)20-5-3-4-11-22-20/h3-9,11,17H,10,12-16H2,1-2H3,(H,23,26)
InChIKeyNLRDBSFWXSZYJL-UHFFFAOYSA-N
XLogP3.73
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (CID 11971557) is N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide is CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is NLRDBSFWXSZYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-17(2)27-19-8-6-18(7-9-19)23-21(26)10-12-24-13-15-25(16-14-24)20-5-3-4-11-22-20/h3-9,11,17H,10,12-16H2,1-2H3,(H,23,26).
What are the key properties of N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 384.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 11971557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).