11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane

C16H21N5OS — CID 118745496

IUPAC11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESc1cncc(N2CCOCC3(CCCN(c4nncs4)C3)C2)c1
InChIInChI=1S/C16H21N5OS/c1-3-14(9-17-5-1)20-7-8-22-12-16(10-20)4-2-6-21(11-16)15-19-18-13-23-15/h1,3,5,9,13H,2,4,6-8,10-12H2
InChIKeyBSGOGKPWHXIMTB-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.06
Rot. Bonds2

About 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane

11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane (PubChem CID 118745496) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
PubChem CID118745496
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESc1cncc(N2CCOCC3(CCCN(c4nncs4)C3)C2)c1
InChIInChI=1S/C16H21N5OS/c1-3-14(9-17-5-1)20-7-8-22-12-16(10-20)4-2-6-21(11-16)15-19-18-13-23-15/h1,3,5,9,13H,2,4,6-8,10-12H2
InChIKeyBSGOGKPWHXIMTB-UHFFFAOYSA-N
XLogP2.06
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The IUPAC name of 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane (CID 118745496) is 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The canonical SMILES for 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane is c1cncc(N2CCOCC3(CCCN(c4nncs4)C3)C2)c1.
What is the InChIKey of 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The InChIKey is BSGOGKPWHXIMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-14(9-17-5-1)20-7-8-22-12-16(10-20)4-2-6-21(11-16)15-19-18-13-23-15/h1,3,5,9,13H,2,4,6-8,10-12H2.
What are the key properties of 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane has a molecular weight of 331.44 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-3-yl-2-(1,3,4-thiadiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 118745496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).