N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C21H23FN4O2S — CID 162633485

IUPACN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)c1cc2c(s1)C1(CCNCC1)OCC2
InChIInChI=1S/C21H23FN4O2S/c1-26(12-18-24-15-3-2-14(22)11-16(15)25-18)20(27)17-10-13-4-9-28-21(19(13)29-17)5-7-23-8-6-21/h2-3,10-11,23H,4-9,12H2,1H3,(H,24,25)
InChIKeyZYNQXAJIARVHDU-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.19
Rot. Bonds3

About N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 162633485) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID162633485
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)c1cc2c(s1)C1(CCNCC1)OCC2
InChIInChI=1S/C21H23FN4O2S/c1-26(12-18-24-15-3-2-14(22)11-16(15)25-18)20(27)17-10-13-4-9-28-21(19(13)29-17)5-7-23-8-6-21/h2-3,10-11,23H,4-9,12H2,1H3,(H,24,25)
InChIKeyZYNQXAJIARVHDU-UHFFFAOYSA-N
XLogP3.19
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 162633485) is N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)c1cc2c(s1)C1(CCNCC1)OCC2.
What is the InChIKey of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is ZYNQXAJIARVHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-26(12-18-24-15-3-2-14(22)11-16(15)25-18)20(27)17-10-13-4-9-28-21(19(13)29-17)5-7-23-8-6-21/h2-3,10-11,23H,4-9,12H2,1H3,(H,24,25).
What are the key properties of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 162633485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).