N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine

C26H30N2OS — CID 25164277

IUPACN-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine
SMILESc1ccc(CNCC2Cc3sccc3C3(CCN(Cc4ccccc4)CC3)O2)cc1
InChIInChI=1S/C26H30N2OS/c1-3-7-21(8-4-1)18-27-19-23-17-25-24(11-16-30-25)26(29-23)12-14-28(15-13-26)20-22-9-5-2-6-10-22/h1-11,16,23,27H,12-15,17-20H2
InChIKeyLQVHDDUTZGRMCF-UHFFFAOYSA-N
MW418.61 g/mol
LogP4.97
Rot. Bonds6

About N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine

N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine (PubChem CID 25164277) has the molecular formula C26H30N2OS and a molecular weight of 418.61 g/mol. Its IUPAC name is N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine
PubChem CID25164277
Molecular FormulaC26H30N2OS
Molecular Weight418.61 g/mol
Exact Mass418.21
IUPAC NameN-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine
SMILESc1ccc(CNCC2Cc3sccc3C3(CCN(Cc4ccccc4)CC3)O2)cc1
InChIInChI=1S/C26H30N2OS/c1-3-7-21(8-4-1)18-27-19-23-17-25-24(11-16-30-25)26(29-23)12-14-28(15-13-26)20-22-9-5-2-6-10-22/h1-11,16,23,27H,12-15,17-20H2
InChIKeyLQVHDDUTZGRMCF-UHFFFAOYSA-N
XLogP4.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine?
The IUPAC name of N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine (CID 25164277) is N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine.
What is the SMILES notation for N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine?
The canonical SMILES for N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine is c1ccc(CNCC2Cc3sccc3C3(CCN(Cc4ccccc4)CC3)O2)cc1.
What is the InChIKey of N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine?
The InChIKey is LQVHDDUTZGRMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2OS/c1-3-7-21(8-4-1)18-27-19-23-17-25-24(11-16-30-25)26(29-23)12-14-28(15-13-26)20-22-9-5-2-6-10-22/h1-11,16,23,27H,12-15,17-20H2.
What are the key properties of N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine?
N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine has a molecular weight of 418.61 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)methanamine is sourced from PubChem (CID 25164277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).