(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

C17H26N2O2S — CID 97423042

IUPAC(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCc1csc(CN2CCC[C@]3(C[C@@H](OCC4CC4)CO3)C2)n1
InChIInChI=1S/C17H26N2O2S/c1-13-11-22-16(18-13)8-19-6-2-5-17(12-19)7-15(10-21-17)20-9-14-3-4-14/h11,14-15H,2-10,12H2,1H3/t15-,17+/m1/s1
InChIKeyGZHOSZYZMAJCEG-WBVHZDCISA-N
MW322.47 g/mol
LogP3.00
Rot. Bonds5

About (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97423042) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
PubChem CID97423042
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCc1csc(CN2CCC[C@]3(C[C@@H](OCC4CC4)CO3)C2)n1
InChIInChI=1S/C17H26N2O2S/c1-13-11-22-16(18-13)8-19-6-2-5-17(12-19)7-15(10-21-17)20-9-14-3-4-14/h11,14-15H,2-10,12H2,1H3/t15-,17+/m1/s1
InChIKeyGZHOSZYZMAJCEG-WBVHZDCISA-N
XLogP3.00
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (CID 97423042) is (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is Cc1csc(CN2CCC[C@]3(C[C@@H](OCC4CC4)CO3)C2)n1.
What is the InChIKey of (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is GZHOSZYZMAJCEG-WBVHZDCISA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13-11-22-16(18-13)8-19-6-2-5-17(12-19)7-15(10-21-17)20-9-14-3-4-14/h11,14-15H,2-10,12H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 322.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97423042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).