3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one

C14H25N3O3S — CID 55496225

IUPAC3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C14H25N3O3S/c1-21-11-2-13(18)16-3-5-17(6-4-16)14(19)12-15-7-9-20-10-8-15/h2-12H2,1H3
InChIKeyMFEISFROXKYMCT-UHFFFAOYSA-N
MW315.44 g/mol
LogP-0.26
Rot. Bonds5

About 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one

3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one (PubChem CID 55496225) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
PubChem CID55496225
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C14H25N3O3S/c1-21-11-2-13(18)16-3-5-17(6-4-16)14(19)12-15-7-9-20-10-8-15/h2-12H2,1H3
InChIKeyMFEISFROXKYMCT-UHFFFAOYSA-N
XLogP-0.26
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one (CID 55496225) is 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one is CSCCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1.
What is the InChIKey of 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is MFEISFROXKYMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-21-11-2-13(18)16-3-5-17(6-4-16)14(19)12-15-7-9-20-10-8-15/h2-12H2,1H3.
What are the key properties of 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one?
3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 315.44 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55496225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).