4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C16H25N3O2S — CID 97495734

IUPAC4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CCO)C(=O)C12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H25N3O2S/c1-17-7-8-19(9-10-20)15(21)16(17)3-5-18(6-4-16)12-14-2-11-22-13-14/h2,11,13,20H,3-10,12H2,1H3
InChIKeyCILZNVVRNAKIRL-UHFFFAOYSA-N
MW323.46 g/mol
LogP0.85
Rot. Bonds4

About 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495734) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495734
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CCO)C(=O)C12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H25N3O2S/c1-17-7-8-19(9-10-20)15(21)16(17)3-5-18(6-4-16)12-14-2-11-22-13-14/h2,11,13,20H,3-10,12H2,1H3
InChIKeyCILZNVVRNAKIRL-UHFFFAOYSA-N
XLogP0.85
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495734) is 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCN(CCO)C(=O)C12CCN(Cc1ccsc1)CC2.
What is the InChIKey of 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is CILZNVVRNAKIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-17-7-8-19(9-10-20)15(21)16(17)3-5-18(6-4-16)12-14-2-11-22-13-14/h2,11,13,20H,3-10,12H2,1H3.
What are the key properties of 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 323.46 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).