1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride

C18H28ClN3O4S — CID 154921167

IUPAC1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
SMILESCCOCCNC(=O)c1cc2c(s1)CCOC21CCN(C(=O)CN)CC1.Cl
InChIInChI=1S/C18H27N3O4S.ClH/c1-2-24-10-6-20-17(23)15-11-13-14(26-15)3-9-25-18(13)4-7-21(8-5-18)16(22)12-19;/h11H,2-10,12,19H2,1H3,(H,20,23);1H
InChIKeyMHUSUDIZCFEARR-UHFFFAOYSA-N
MW417.96 g/mol
LogP1.29
Rot. Bonds6

About 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride

1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride (PubChem CID 154921167) has the molecular formula C18H28ClN3O4S and a molecular weight of 417.96 g/mol. Its IUPAC name is 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
PubChem CID154921167
Molecular FormulaC18H28ClN3O4S
Molecular Weight417.96 g/mol
Exact Mass417.15
IUPAC Name1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
SMILESCCOCCNC(=O)c1cc2c(s1)CCOC21CCN(C(=O)CN)CC1.Cl
InChIInChI=1S/C18H27N3O4S.ClH/c1-2-24-10-6-20-17(23)15-11-13-14(26-15)3-9-25-18(13)4-7-21(8-5-18)16(22)12-19;/h11H,2-10,12,19H2,1H3,(H,20,23);1H
InChIKeyMHUSUDIZCFEARR-UHFFFAOYSA-N
XLogP1.29
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1'-(2-ethoxyethyl)-N-(1H-imidazol-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170506452
1'-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170503696
1'-ethyl-N-[2-(oxan-3-yl)ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170508642
1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691144
methyl 2-[(1'-but-3-enylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carbonyl)amino]acetate
CID 170511171
1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164694944
1'-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164689059
1'-(3-ethoxybenzoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164695712
N-(2-hydroxyethyl)-1'-(2-imidazol-1-ylethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 170505442
N-[[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride
CID 154921145
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162637870
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 163314995

Frequently Asked Questions

What is the IUPAC name of 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride?
The IUPAC name of 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride (CID 154921167) is 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride.
What is the SMILES notation for 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride?
The canonical SMILES for 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride is CCOCCNC(=O)c1cc2c(s1)CCOC21CCN(C(=O)CN)CC1.Cl.
What is the InChIKey of 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride?
The InChIKey is MHUSUDIZCFEARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S.ClH/c1-2-24-10-6-20-17(23)15-11-13-14(26-15)3-9-25-18(13)4-7-21(8-5-18)16(22)12-19;/h11H,2-10,12,19H2,1H3,(H,20,23);1H.
What are the key properties of 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride?
1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-aminoacetyl)-N-(2-ethoxyethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide;hydrochloride is sourced from PubChem (CID 154921167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).