N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide

C13H25N3O3S — CID 4729219

IUPACN-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
SMILESCSCCC(NC(C)=O)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H25N3O3S/c1-11(18)14-12(3-10-20-2)13(19)16-6-4-15(5-7-16)8-9-17/h12,17H,3-10H2,1-2H3,(H,14,18)
InChIKeySSHOKVBRTDAVPA-UHFFFAOYSA-N
MW303.43 g/mol
LogP-0.62
Rot. Bonds7

About N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide

N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide (PubChem CID 4729219) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
PubChem CID4729219
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC NameN-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
SMILESCSCCC(NC(C)=O)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H25N3O3S/c1-11(18)14-12(3-10-20-2)13(19)16-6-4-15(5-7-16)8-9-17/h12,17H,3-10H2,1-2H3,(H,14,18)
InChIKeySSHOKVBRTDAVPA-UHFFFAOYSA-N
XLogP-0.62
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide (CID 4729219) is N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide is CSCCC(NC(C)=O)C(=O)N1CCN(CCO)CC1.
What is the InChIKey of N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
The InChIKey is SSHOKVBRTDAVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-11(18)14-12(3-10-20-2)13(19)16-6-4-15(5-7-16)8-9-17/h12,17H,3-10H2,1-2H3,(H,14,18).
What are the key properties of N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide has a molecular weight of 303.43 g/mol, XLogP of -0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 4729219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).