N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C17H21N3O2S — CID 131651487

IUPACN-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCOc1ccc(NC2COC3(CCN(c4nccs4)C3)C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-21-15-4-2-13(3-5-15)19-14-10-17(22-11-14)6-8-20(12-17)16-18-7-9-23-16/h2-5,7,9,14,19H,6,8,10-12H2,1H3
InChIKeyABNJXPDJYXITPN-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.00
Rot. Bonds4

About N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 131651487) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID131651487
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCOc1ccc(NC2COC3(CCN(c4nccs4)C3)C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-21-15-4-2-13(3-5-15)19-14-10-17(22-11-14)6-8-20(12-17)16-18-7-9-23-16/h2-5,7,9,14,19H,6,8,10-12H2,1H3
InChIKeyABNJXPDJYXITPN-UHFFFAOYSA-N
XLogP3.00
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98778149
(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371010
7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131642908
3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane
CID 131641802
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98813290
9-methyl-4-(1,3-thiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138380428
(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371091
N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651708
(3S,5S)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371093
(3R)-8-(6-methoxypyrimidin-4-yl)-N-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97395886
N-(3-fluoro-2-pyridinyl)-7-(5-methylpyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651435
1-(4-methoxyphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-ol
CID 56794621

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 131651487) is N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is COc1ccc(NC2COC3(CCN(c4nccs4)C3)C2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is ABNJXPDJYXITPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-21-15-4-2-13(3-5-15)19-14-10-17(22-11-14)6-8-20(12-17)16-18-7-9-23-16/h2-5,7,9,14,19H,6,8,10-12H2,1H3.
What are the key properties of N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 331.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 131651487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).