1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one

C18H27N3O3S — CID 143857977

IUPAC1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCSNc1ccc2c(c1)C(=O)CC1(CCN(CCOCCN)CC1)O2
InChIInChI=1S/C18H27N3O3S/c1-25-20-14-2-3-17-15(12-14)16(22)13-18(24-17)4-7-21(8-5-18)9-11-23-10-6-19/h2-3,12,20H,4-11,13,19H2,1H3
InChIKeyZLEZHFDOEQIUSC-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.15
Rot. Bonds7

About 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 143857977) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID143857977
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCSNc1ccc2c(c1)C(=O)CC1(CCN(CCOCCN)CC1)O2
InChIInChI=1S/C18H27N3O3S/c1-25-20-14-2-3-17-15(12-14)16(22)13-18(24-17)4-7-21(8-5-18)9-11-23-10-6-19/h2-3,12,20H,4-11,13,19H2,1H3
InChIKeyZLEZHFDOEQIUSC-UHFFFAOYSA-N
XLogP2.15
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1'-hexyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)methanesulfonamide
CID 19045333
N-[1'-[2-(2,1,3-benzoxadiazol-5-yloxy)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045454
butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735122
N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045542
1'-(2-butoxyethyl)-6-(methylsulfonylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one;tert-butyl 4-[2-[6-(methylsulfonylmethyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl]ethoxy]butanoate
CID 159675466
N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045446
N-(4-methoxyphenyl)-2-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)acetamide
CID 16674264
N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 19045495
butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108734524
methyl (E)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932374
N-[1'-[(4-nitrophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]acetamide;hydrochloride
CID 19045389
ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate
CID 110212843

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 143857977) is 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one is CSNc1ccc2c(c1)C(=O)CC1(CCN(CCOCCN)CC1)O2.
What is the InChIKey of 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ZLEZHFDOEQIUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-25-20-14-2-3-17-15(12-14)16(22)13-18(24-17)4-7-21(8-5-18)9-11-23-10-6-19/h2-3,12,20H,4-11,13,19H2,1H3.
What are the key properties of 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 365.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2-aminoethoxy)ethyl]-6-(methylsulfanylamino)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 143857977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).