2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole

C13H21N3OS — CID 71976338

IUPAC2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole
SMILESCc1nnc(CN2CCSC3(CCCCC3)C2)o1
InChIInChI=1S/C13H21N3OS/c1-11-14-15-12(17-11)9-16-7-8-18-13(10-16)5-3-2-4-6-13/h2-10H2,1H3
InChIKeyQNXVEVBNXJKIIT-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.63
Rot. Bonds2

About 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole

2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole (PubChem CID 71976338) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole
PubChem CID71976338
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole
SMILESCc1nnc(CN2CCSC3(CCCCC3)C2)o1
InChIInChI=1S/C13H21N3OS/c1-11-14-15-12(17-11)9-16-7-8-18-13(10-16)5-3-2-4-6-13/h2-10H2,1H3
InChIKeyQNXVEVBNXJKIIT-UHFFFAOYSA-N
XLogP2.63
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole (CID 71976338) is 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole is Cc1nnc(CN2CCSC3(CCCCC3)C2)o1.
What is the InChIKey of 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is QNXVEVBNXJKIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-11-14-15-12(17-11)9-16-7-8-18-13(10-16)5-3-2-4-6-13/h2-10H2,1H3.
What are the key properties of 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole?
2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 267.40 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 71976338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).