2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone

C21H32N2O2S — CID 91919403

IUPAC2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccsc1CN1CCC2(CC1)CC(CC(=O)N1CCCC1)CCO2
InChIInChI=1S/C21H32N2O2S/c1-17-5-13-26-19(17)16-22-10-6-21(7-11-22)15-18(4-12-25-21)14-20(24)23-8-2-3-9-23/h5,13,18H,2-4,6-12,14-16H2,1H3
InChIKeyLPXIOEPPNMEDRU-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.83
Rot. Bonds4

About 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone

2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 91919403) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID91919403
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccsc1CN1CCC2(CC1)CC(CC(=O)N1CCCC1)CCO2
InChIInChI=1S/C21H32N2O2S/c1-17-5-13-26-19(17)16-22-10-6-21(7-11-22)15-18(4-12-25-21)14-20(24)23-8-2-3-9-23/h5,13,18H,2-4,6-12,14-16H2,1H3
InChIKeyLPXIOEPPNMEDRU-UHFFFAOYSA-N
XLogP3.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone (CID 91919403) is 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone is Cc1ccsc1CN1CCC2(CC1)CC(CC(=O)N1CCCC1)CCO2.
What is the InChIKey of 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is LPXIOEPPNMEDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-17-5-13-26-19(17)16-22-10-6-21(7-11-22)15-18(4-12-25-21)14-20(24)23-8-2-3-9-23/h5,13,18H,2-4,6-12,14-16H2,1H3.
What are the key properties of 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone?
2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 376.57 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 91919403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).