cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C17H24N2O3S — CID 97451815

IUPACcyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(C1CC1)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1
InChIInChI=1S/C17H24N2O3S/c20-16(13-3-4-13)19-7-8-22-17(12-19)5-1-2-14(17)10-21-11-15-18-6-9-23-15/h6,9,13-14H,1-5,7-8,10-12H2/t14-,17+/m0/s1
InChIKeyBDKKOJHPIPLTIG-WMLDXEAASA-N
MW336.46 g/mol
LogP2.47
Rot. Bonds5

About cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone

cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 97451815) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID97451815
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namecyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESO=C(C1CC1)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1
InChIInChI=1S/C17H24N2O3S/c20-16(13-3-4-13)19-7-8-22-17(12-19)5-1-2-14(17)10-21-11-15-18-6-9-23-15/h6,9,13-14H,1-5,7-8,10-12H2/t14-,17+/m0/s1
InChIKeyBDKKOJHPIPLTIG-WMLDXEAASA-N
XLogP2.47
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 97451815) is cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone is O=C(C1CC1)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.
What is the InChIKey of cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is BDKKOJHPIPLTIG-WMLDXEAASA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-16(13-3-4-13)19-7-8-22-17(12-19)5-1-2-14(17)10-21-11-15-18-6-9-23-15/h6,9,13-14H,1-5,7-8,10-12H2/t14-,17+/m0/s1.
What are the key properties of cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 336.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 97451815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).