3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine

C18H22N3O2PS — CID 2320416

IUPAC3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)OP2(=S)N1CCCCC1
InChIInChI=1S/C18H22N3O2PS/c1-20(2)14-8-9-17-15(13-14)19-18(16-7-6-12-22-16)23-24(17,25)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyYKPIJSXGHNIIMM-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.87
Rot. Bonds3

About 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine

3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine (PubChem CID 2320416) has the molecular formula C18H22N3O2PS and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine.

Molecular Properties

Compound Name3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine
PubChem CID2320416
Molecular FormulaC18H22N3O2PS
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)OP2(=S)N1CCCCC1
InChIInChI=1S/C18H22N3O2PS/c1-20(2)14-8-9-17-15(13-14)19-18(16-7-6-12-22-16)23-24(17,25)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyYKPIJSXGHNIIMM-UHFFFAOYSA-N
XLogP3.87
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine?
The IUPAC name of 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine (CID 2320416) is 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine.
What is the SMILES notation for 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine?
The canonical SMILES for 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine is CN(C)c1ccc2c(c1)N=C(c1ccco1)OP2(=S)N1CCCCC1.
What is the InChIKey of 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine?
The InChIKey is YKPIJSXGHNIIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O2PS/c1-20(2)14-8-9-17-15(13-14)19-18(16-7-6-12-22-16)23-24(17,25)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine?
3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine has a molecular weight of 375.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1lambda5-benzoxazaphosphinin-6-amine is sourced from PubChem (CID 2320416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).