[(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone

C17H25N3O3S — CID 97476020

IUPAC[(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@]2(C[C@H](OCCN3CCCC3)CO2)C1
InChIInChI=1S/C17H25N3O3S/c21-16(15-11-24-13-18-15)20-6-3-17(12-20)9-14(10-23-17)22-8-7-19-4-1-2-5-19/h11,13-14H,1-10,12H2/t14-,17-/m0/s1
InChIKeyAIESTUPAXJJFCZ-YOEHRIQHSA-N
MW351.47 g/mol
LogP1.63
Rot. Bonds5

About [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone

[(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97476020) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97476020
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name[(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@]2(C[C@H](OCCN3CCCC3)CO2)C1
InChIInChI=1S/C17H25N3O3S/c21-16(15-11-24-13-18-15)20-6-3-17(12-20)9-14(10-23-17)22-8-7-19-4-1-2-5-19/h11,13-14H,1-10,12H2/t14-,17-/m0/s1
InChIKeyAIESTUPAXJJFCZ-YOEHRIQHSA-N
XLogP1.63
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97477702
[3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155847515
4-(1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97450871
[(3S,5S)-3-ethoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-quinolin-2-ylmethanone
CID 97475014
[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone
CID 97477576
[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-quinolin-2-ylmethanone
CID 97477423
(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97482295
[(3S)-3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone
CID 97450701
(3R,5S)-7-cyclopropylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155837381
(3S,5R)-9-cyclobutyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 124911945
[(3S,5R)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-methyl-2-pyridinyl)methanone
CID 124792191
(5S)-N-(2-morpholin-4-ylethyl)-7-(1,3-thiazole-4-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491465

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone (CID 97476020) is [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CC[C@]2(C[C@H](OCCN3CCCC3)CO2)C1.
What is the InChIKey of [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is AIESTUPAXJJFCZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H25N3O3S/c21-16(15-11-24-13-18-15)20-6-3-17(12-20)9-14(10-23-17)22-8-7-19-4-1-2-5-19/h11,13-14H,1-10,12H2/t14-,17-/m0/s1.
What are the key properties of [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone?
[(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 351.47 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97476020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).