10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one

C16H23N3O2S — CID 118742461

IUPAC10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(=O)N1CCN(Cc2cccs2)CC2(CC(=O)N(C)C2)C1
InChIInChI=1S/C16H23N3O2S/c1-13(20)19-6-5-18(9-14-4-3-7-22-14)11-16(12-19)8-15(21)17(2)10-16/h3-4,7H,5-6,8-12H2,1-2H3
InChIKeyXYKBQWJSRMAVMJ-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.26
Rot. Bonds2

About 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one

10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 118742461) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID118742461
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(=O)N1CCN(Cc2cccs2)CC2(CC(=O)N(C)C2)C1
InChIInChI=1S/C16H23N3O2S/c1-13(20)19-6-5-18(9-14-4-3-7-22-14)11-16(12-19)8-15(21)17(2)10-16/h3-4,7H,5-6,8-12H2,1-2H3
InChIKeyXYKBQWJSRMAVMJ-UHFFFAOYSA-N
XLogP1.26
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one (CID 118742461) is 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one is CC(=O)N1CCN(Cc2cccs2)CC2(CC(=O)N(C)C2)C1.
What is the InChIKey of 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is XYKBQWJSRMAVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-13(20)19-6-5-18(9-14-4-3-7-22-14)11-16(12-19)8-15(21)17(2)10-16/h3-4,7H,5-6,8-12H2,1-2H3.
What are the key properties of 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 321.45 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 118742461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).