(1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

C16H22FN3O2S — CID 131684991

IUPAC(1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(N1CCC2(CC1)CN(Cc1nccs1)CCO2)C1(F)CC1
InChIInChI=1S/C16H22FN3O2S/c17-16(1-2-16)14(21)20-6-3-15(4-7-20)12-19(8-9-22-15)11-13-18-5-10-23-13/h5,10H,1-4,6-9,11-12H2
InChIKeyIGUAZSYBMKJAHL-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.84
Rot. Bonds3

About (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

(1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 131684991) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID131684991
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name(1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(N1CCC2(CC1)CN(Cc1nccs1)CCO2)C1(F)CC1
InChIInChI=1S/C16H22FN3O2S/c17-16(1-2-16)14(21)20-6-3-15(4-7-20)12-19(8-9-22-15)11-13-18-5-10-23-13/h5,10H,1-4,6-9,11-12H2
InChIKeyIGUAZSYBMKJAHL-UHFFFAOYSA-N
XLogP1.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10858373, Example 19
CID 135251273
2-Methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 3232938
2-Methoxy-1-(9-(thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl)ethanone
CID 3233136
9-Cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372280
4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471418
1-[4-Methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110114272
Oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 118741024
4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743673
4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118744210
4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743672
4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743952
4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744209

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 131684991) is (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is O=C(N1CCC2(CC1)CN(Cc1nccs1)CCO2)C1(F)CC1.
What is the InChIKey of (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is IGUAZSYBMKJAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c17-16(1-2-16)14(21)20-6-3-15(4-7-20)12-19(8-9-22-15)11-13-18-5-10-23-13/h5,10H,1-4,6-9,11-12H2.
What are the key properties of (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
(1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 339.44 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 131684991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).