4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane

C17H22FN5OS — CID 97372292

IUPAC4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCC3(CC2)CN(c2ncc(F)cn2)CCO3)cs1
InChIInChI=1S/C17H22FN5OS/c1-13-21-15(11-25-13)10-22-4-2-17(3-5-22)12-23(6-7-24-17)16-19-8-14(18)9-20-16/h8-9,11H,2-7,10,12H2,1H3
InChIKeyQTVRMQKXMCBGBN-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.25
Rot. Bonds3

About 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane

4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97372292) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97372292
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC Name4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1nc(CN2CCC3(CC2)CN(c2ncc(F)cn2)CCO3)cs1
InChIInChI=1S/C17H22FN5OS/c1-13-21-15(11-25-13)10-22-4-2-17(3-5-22)12-23(6-7-24-17)16-19-8-14(18)9-20-16/h8-9,11H,2-7,10,12H2,1H3
InChIKeyQTVRMQKXMCBGBN-UHFFFAOYSA-N
XLogP2.25
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-Ethoxyethyl)-4-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 84590359
11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97502637
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510720
3,3-Dimethyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 47395140
2,2-Dimethyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 56814965
N,N-dimethyl-1-[(2S)-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]morpholin-2-yl]methanamine
CID 95332211
4-Methyl-2-[[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 136551051
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-morpholin-4-yl-6-(1,3-thiazol-4-ylmethyl)-1,3,5-triazin-2-amine
CID 58367396
5-fluoro-4-morpholin-4-yl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidin-2-amine
CID 50966327
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394659
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394660
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396347

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97372292) is 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane is Cc1nc(CN2CCC3(CC2)CN(c2ncc(F)cn2)CCO3)cs1.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is QTVRMQKXMCBGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-13-21-15(11-25-13)10-22-4-2-17(3-5-22)12-23(6-7-24-17)16-19-8-14(18)9-20-16/h8-9,11H,2-7,10,12H2,1H3.
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 363.46 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97372292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).