2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide

C22H33N5O3S — CID 169139261

IUPAC2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cn(C(C)C(=O)NCC(C)O)nn2)CC1
InChIInChI=1S/C22H33N5O3S/c1-4-18-11-19-20(31-18)5-10-30-22(19)6-8-26(9-7-22)13-17-14-27(25-24-17)16(3)21(29)23-12-15(2)28/h11,14-16,28H,4-10,12-13H2,1-3H3,(H,23,29)
InChIKeyTXFYYTJAXMHYBN-UHFFFAOYSA-N
MW447.61 g/mol
LogP2.02
Rot. Bonds7

About 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide

2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide (PubChem CID 169139261) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide.

Molecular Properties

Compound Name2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide
PubChem CID169139261
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cn(C(C)C(=O)NCC(C)O)nn2)CC1
InChIInChI=1S/C22H33N5O3S/c1-4-18-11-19-20(31-18)5-10-30-22(19)6-8-26(9-7-22)13-17-14-27(25-24-17)16(3)21(29)23-12-15(2)28/h11,14-16,28H,4-10,12-13H2,1-3H3,(H,23,29)
InChIKeyTXFYYTJAXMHYBN-UHFFFAOYSA-N
XLogP2.02
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide?
The IUPAC name of 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide (CID 169139261) is 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide.
What is the SMILES notation for 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide?
The canonical SMILES for 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide is CCc1cc2c(s1)CCOC21CCN(Cc2cn(C(C)C(=O)NCC(C)O)nn2)CC1.
What is the InChIKey of 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide?
The InChIKey is TXFYYTJAXMHYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-4-18-11-19-20(31-18)5-10-30-22(19)6-8-26(9-7-22)13-17-14-27(25-24-17)16(3)21(29)23-12-15(2)28/h11,14-16,28H,4-10,12-13H2,1-3H3,(H,23,29).
What are the key properties of 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide?
2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide has a molecular weight of 447.61 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide is sourced from PubChem (CID 169139261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).