4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane

C16H21N5OS — CID 131654381

IUPAC4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESc1cc(CN2CCOC3(CCCN(c4nncs4)C3)C2)ccn1
InChIInChI=1S/C16H21N5OS/c1-4-16(12-21(7-1)15-19-18-13-23-15)11-20(8-9-22-16)10-14-2-5-17-6-3-14/h2-3,5-6,13H,1,4,7-12H2
InChIKeyDICKWILIPLBOOQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.80
Rot. Bonds3

About 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane

4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 131654381) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID131654381
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESc1cc(CN2CCOC3(CCCN(c4nncs4)C3)C2)ccn1
InChIInChI=1S/C16H21N5OS/c1-4-16(12-21(7-1)15-19-18-13-23-15)11-20(8-9-22-16)10-14-2-5-17-6-3-14/h2-3,5-6,13H,1,4,7-12H2
InChIKeyDICKWILIPLBOOQ-UHFFFAOYSA-N
XLogP1.80
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131645665
(6R)-8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492307
4-(pyridin-4-ylmethyl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134072499
pyridin-4-yl-[(6R)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 97492317
(6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492303
8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155855181
(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396493
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 131685263
8-pyridin-3-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131640266
cyclobutyl-[8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 131650043
4-benzyl-8-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 167813222
8-(3-fluorophenyl)-4-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747256

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (CID 131654381) is 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is c1cc(CN2CCOC3(CCCN(c4nncs4)C3)C2)ccn1.
What is the InChIKey of 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is DICKWILIPLBOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-4-16(12-21(7-1)15-19-18-13-23-15)11-20(8-9-22-16)10-14-2-5-17-6-3-14/h2-3,5-6,13H,1,4,7-12H2.
What are the key properties of 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 331.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 131654381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).