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

C21H31N5O3S — CID 169140678

IUPAC2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxyethyl)propanamide
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cn(C(C)C(=O)NCCO)nn2)CC1
InChIInChI=1S/C21H31N5O3S/c1-3-17-12-18-19(30-17)4-11-29-21(18)5-8-25(9-6-21)13-16-14-26(24-23-16)15(2)20(28)22-7-10-27/h12,14-15,27H,3-11,13H2,1-2H3,(H,22,28)
InChIKeyHVVLNULAUZMDNH-UHFFFAOYSA-N
MW433.58 g/mol
LogP1.64
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-hydroxyethyl)propanamide

2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxyethyl)propanamide (PubChem CID 169140678) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 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-hydroxyethyl)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-hydroxyethyl)propanamide
PubChem CID169140678
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxyethyl)propanamide
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cn(C(C)C(=O)NCCO)nn2)CC1
InChIInChI=1S/C21H31N5O3S/c1-3-17-12-18-19(30-17)4-11-29-21(18)5-8-25(9-6-21)13-16-14-26(24-23-16)15(2)20(28)22-7-10-27/h12,14-15,27H,3-11,13H2,1-2H3,(H,22,28)
InChIKeyHVVLNULAUZMDNH-UHFFFAOYSA-N
XLogP1.64
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-ethyl-1'-[(1-methyltriazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140671
1'-[(1-cyclopropyltriazol-4-yl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138788
2-ethyl-1'-[[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140034
2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138623
1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139818
2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139073
2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140605
5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid
CID 169139909
2-ethyl-1'-(1,3-thiazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139169
N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide
CID 169140391
propan-2-yl N-[3-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]cyclobutyl]carbamate
CID 169139105

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-hydroxyethyl)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-hydroxyethyl)propanamide (CID 169140678) is 2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)propanamide is CCc1cc2c(s1)CCOC21CCN(Cc2cn(C(C)C(=O)NCCO)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-hydroxyethyl)propanamide?
The InChIKey is HVVLNULAUZMDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-3-17-12-18-19(30-17)4-11-29-21(18)5-8-25(9-6-21)13-16-14-26(24-23-16)15(2)20(28)22-7-10-27/h12,14-15,27H,3-11,13H2,1-2H3,(H,22,28).
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-hydroxyethyl)propanamide?
2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 433.58 g/mol, XLogP of 1.64, 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-hydroxyethyl)propanamide is sourced from PubChem (CID 169140678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).