N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine

C14H28N2O2S — CID 43511656

IUPACN-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine
SMILESCC1CCN(CCCNC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C14H28N2O2S/c1-13-3-9-16(10-4-13)8-2-7-15-14-5-11-19(17,18)12-6-14/h13-15H,2-12H2,1H3
InChIKeyDIHLSYZYMPSAOW-UHFFFAOYSA-N
MW288.46 g/mol
LogP1.28
Rot. Bonds5

About N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine

N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine (PubChem CID 43511656) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine
PubChem CID43511656
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC NameN-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine
SMILESCC1CCN(CCCNC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C14H28N2O2S/c1-13-3-9-16(10-4-13)8-2-7-15-14-5-11-19(17,18)12-6-14/h13-15H,2-12H2,1H3
InChIKeyDIHLSYZYMPSAOW-UHFFFAOYSA-N
XLogP1.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine (CID 43511656) is N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine is CC1CCN(CCCNC2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine?
The InChIKey is DIHLSYZYMPSAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-13-3-9-16(10-4-13)8-2-7-15-14-5-11-19(17,18)12-6-14/h13-15H,2-12H2,1H3.
What are the key properties of N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine?
N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine has a molecular weight of 288.46 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperidin-1-yl)propyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).