(1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine

C18H22N3O2PS — CID 11864861

IUPAC(1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)O[P@@]2(=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/t24-/m0/s1
InChIKeyYKPIJSXGHNIIMM-DEOSSOPVSA-N
MW375.43 g/mol
LogP3.87
Rot. Bonds3

About (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine

(1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine (PubChem CID 11864861) has the molecular formula C18H22N3O2PS and a molecular weight of 375.43 g/mol. Its IUPAC name is (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine.

Molecular Properties

Compound Name(1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine
PubChem CID11864861
Molecular FormulaC18H22N3O2PS
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name(1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)O[P@@]2(=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/t24-/m0/s1
InChIKeyYKPIJSXGHNIIMM-DEOSSOPVSA-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 (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
The IUPAC name of (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine (CID 11864861) is (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine.
What is the SMILES notation for (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
The canonical SMILES for (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine is CN(C)c1ccc2c(c1)N=C(c1ccco1)O[P@@]2(=S)N1CCCCC1.
What is the InChIKey of (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
The InChIKey is YKPIJSXGHNIIMM-DEOSSOPVSA-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/t24-/m0/s1.
What are the key properties of (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
(1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-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 (1S)-3-(furan-2-yl)-N,N-dimethyl-1-piperidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine is sourced from PubChem (CID 11864861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).