[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone

C20H23ClN2O2S — CID 52946249

IUPAC[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H23ClN2O2S/c21-17-5-3-16(4-6-17)14-22-9-7-20(8-10-22)15-23(11-12-25-20)19(24)18-2-1-13-26-18/h1-6,13H,7-12,14-15H2
InChIKeyMYUNUPXWDYZLKP-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.91
Rot. Bonds3

About [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone

[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone (PubChem CID 52946249) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone
PubChem CID52946249
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H23ClN2O2S/c21-17-5-3-16(4-6-17)14-22-9-7-20(8-10-22)15-23(11-12-25-20)19(24)18-2-1-13-26-18/h1-6,13H,7-12,14-15H2
InChIKeyMYUNUPXWDYZLKP-UHFFFAOYSA-N
XLogP3.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone (CID 52946249) is [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone?
The InChIKey is MYUNUPXWDYZLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c21-17-5-3-16(4-6-17)14-22-9-7-20(8-10-22)15-23(11-12-25-20)19(24)18-2-1-13-26-18/h1-6,13H,7-12,14-15H2.
What are the key properties of [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone?
[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone has a molecular weight of 390.94 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 52946249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).