(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone

C21H26N2OS — CID 52943721

IUPAC(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H26N2OS/c24-20(19-6-15-25-17-19)23-13-9-21(10-14-23)7-11-22(12-8-21)16-18-4-2-1-3-5-18/h1-6,15,17H,7-14,16H2
InChIKeyKWDRCVJZNGJVMU-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.27
Rot. Bonds3

About (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone

(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone (PubChem CID 52943721) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone
PubChem CID52943721
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C21H26N2OS/c24-20(19-6-15-25-17-19)23-13-9-21(10-14-23)7-11-22(12-8-21)16-18-4-2-1-3-5-18/h1-6,15,17H,7-14,16H2
InChIKeyKWDRCVJZNGJVMU-UHFFFAOYSA-N
XLogP4.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone?
The IUPAC name of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone (CID 52943721) is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone?
The InChIKey is KWDRCVJZNGJVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c24-20(19-6-15-25-17-19)23-13-9-21(10-14-23)7-11-22(12-8-21)16-18-4-2-1-3-5-18/h1-6,15,17H,7-14,16H2.
What are the key properties of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone?
(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone has a molecular weight of 354.52 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 52943721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).