[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid

C19H35N3O7S — CID 154909532

IUPAC[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid
SMILESCN1CCN(C(=O)C2CCN(C3CCS(=O)(=O)C3)CC2)CC1(C)C.O=CO.O=CO
InChIInChI=1S/C17H31N3O3S.2CH2O2/c1-17(2)13-20(10-9-18(17)3)16(21)14-4-7-19(8-5-14)15-6-11-24(22,23)12-15;2*2-1-3/h14-15H,4-13H2,1-3H3;2*1H,(H,2,3)
InChIKeyNMLLTYZAGZYREK-UHFFFAOYSA-N
MW449.57 g/mol
LogP-0.16
Rot. Bonds2

About [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid

[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid (PubChem CID 154909532) has the molecular formula C19H35N3O7S and a molecular weight of 449.57 g/mol. Its IUPAC name is [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid.

Molecular Properties

Compound Name[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid
PubChem CID154909532
Molecular FormulaC19H35N3O7S
Molecular Weight449.57 g/mol
Exact Mass449.22
IUPAC Name[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid
SMILESCN1CCN(C(=O)C2CCN(C3CCS(=O)(=O)C3)CC2)CC1(C)C.O=CO.O=CO
InChIInChI=1S/C17H31N3O3S.2CH2O2/c1-17(2)13-20(10-9-18(17)3)16(21)14-4-7-19(8-5-14)15-6-11-24(22,23)12-15;2*2-1-3/h14-15H,4-13H2,1-3H3;2*1H,(H,2,3)
InChIKeyNMLLTYZAGZYREK-UHFFFAOYSA-N
XLogP-0.16
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid?
The IUPAC name of [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid (CID 154909532) is [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid.
What is the SMILES notation for [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid?
The canonical SMILES for [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid is CN1CCN(C(=O)C2CCN(C3CCS(=O)(=O)C3)CC2)CC1(C)C.O=CO.O=CO.
What is the InChIKey of [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid?
The InChIKey is NMLLTYZAGZYREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3S.2CH2O2/c1-17(2)13-20(10-9-18(17)3)16(21)14-4-7-19(8-5-14)15-6-11-24(22,23)12-15;2*2-1-3/h14-15H,4-13H2,1-3H3;2*1H,(H,2,3).
What are the key properties of [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid?
[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid has a molecular weight of 449.57 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone;formic acid is sourced from PubChem (CID 154909532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).