2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide

C14H25N3O2S — CID 114825622

IUPAC2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)C2COC(C)C2)CC1
InChIInChI=1S/C14H25N3O2S/c1-3-12(13(15)20)16-4-6-17(7-5-16)14(18)11-8-10(2)19-9-11/h10-12H,3-9H2,1-2H3,(H2,15,20)
InChIKeyWVYDAOGXNONDSB-UHFFFAOYSA-N
MW299.44 g/mol
LogP0.62
Rot. Bonds4

About 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide

2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide (PubChem CID 114825622) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide
PubChem CID114825622
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(C(=O)C2COC(C)C2)CC1
InChIInChI=1S/C14H25N3O2S/c1-3-12(13(15)20)16-4-6-17(7-5-16)14(18)11-8-10(2)19-9-11/h10-12H,3-9H2,1-2H3,(H2,15,20)
InChIKeyWVYDAOGXNONDSB-UHFFFAOYSA-N
XLogP0.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(oxane-3-carbonyl)piperazin-1-yl]butanethioamide
CID 63340411
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(5-methyloxolan-3-yl)methanone
CID 114824162
2-[4-(2-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide
CID 79758126
(5-methyloxolan-3-yl)-piperidin-1-ylmethanone
CID 114826120
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]acetic acid
CID 114824351
(5-methyloxolan-3-yl)-morpholin-4-ylmethanone
CID 114826121
(3-methylazetidin-1-yl)-(5-methyloxolan-3-yl)methanone
CID 130634223
2-(4-butanoylpiperazin-1-yl)butanethioamide
CID 63340184
2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide
CID 63340075
[4-(5-aminopentyl)piperazin-1-yl]-(5-methyloxolan-3-yl)methanone
CID 114824137

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide (CID 114825622) is 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(C(=O)C2COC(C)C2)CC1.
What is the InChIKey of 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide?
The InChIKey is WVYDAOGXNONDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-3-12(13(15)20)16-4-6-17(7-5-16)14(18)11-8-10(2)19-9-11/h10-12H,3-9H2,1-2H3,(H2,15,20).
What are the key properties of 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide?
2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide has a molecular weight of 299.44 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyloxolane-3-carbonyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 114825622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).