2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

C20H26N4OS — CID 70753068

IUPAC2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1nnc(N2CCCC3(CCC(=O)N(Cc4ccccc4)C3)C2)s1
InChIInChI=1S/C20H26N4OS/c1-2-17-21-22-19(26-17)23-12-6-10-20(14-23)11-9-18(25)24(15-20)13-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
InChIKeyOLIBINKHBUOCOQ-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.51
Rot. Bonds4

About 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70753068) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70753068
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1nnc(N2CCCC3(CCC(=O)N(Cc4ccccc4)C3)C2)s1
InChIInChI=1S/C20H26N4OS/c1-2-17-21-22-19(26-17)23-12-6-10-20(14-23)11-9-18(25)24(15-20)13-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
InChIKeyOLIBINKHBUOCOQ-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70753068) is 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one is CCc1nnc(N2CCCC3(CCC(=O)N(Cc4ccccc4)C3)C2)s1.
What is the InChIKey of 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is OLIBINKHBUOCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-2-17-21-22-19(26-17)23-12-6-10-20(14-23)11-9-18(25)24(15-20)13-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3.
What are the key properties of 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one?
2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 370.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70753068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).