[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone

C21H26N2O3S — CID 155878851

IUPAC[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
SMILESCOc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccsc2)CCO3)c1
InChIInChI=1S/C21H26N2O3S/c1-25-19-4-2-3-17(13-19)14-22-8-6-21(7-9-22)16-23(10-11-26-21)20(24)18-5-12-27-15-18/h2-5,12-13,15H,6-11,14,16H2,1H3
InChIKeyCXAMSFIUCKLRDH-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.26
Rot. Bonds4

About [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone

[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone (PubChem CID 155878851) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
PubChem CID155878851
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
SMILESCOc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccsc2)CCO3)c1
InChIInChI=1S/C21H26N2O3S/c1-25-19-4-2-3-17(13-19)14-22-8-6-21(7-9-22)16-23(10-11-26-21)20(24)18-5-12-27-15-18/h2-5,12-13,15H,6-11,14,16H2,1H3
InChIKeyCXAMSFIUCKLRDH-UHFFFAOYSA-N
XLogP3.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 97450861
(3-methoxyphenyl)-[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562293
(5R)-7-[(3-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42511203
(5S)-7-[(3-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97374289
1-[4-[(3-methoxyphenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 131649622
formic acid;3-[4-(3-methoxybenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propanoic acid
CID 154915813
[1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone
CID 131672315
3-[8-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]benzonitrile
CID 97370042
(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2,6-difluorophenyl)methanone
CID 73212667
phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 97372283
(3-methoxyphenyl)-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482724
(3-methoxyphenyl)-[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482722

Frequently Asked Questions

What is the IUPAC name of [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone (CID 155878851) is [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone is COc1cccc(CN2CCC3(CC2)CN(C(=O)c2ccsc2)CCO3)c1.
What is the InChIKey of [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone?
The InChIKey is CXAMSFIUCKLRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-25-19-4-2-3-17(13-19)14-22-8-6-21(7-9-22)16-23(10-11-26-21)20(24)18-5-12-27-15-18/h2-5,12-13,15H,6-11,14,16H2,1H3.
What are the key properties of [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone?
[9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone has a molecular weight of 386.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 155878851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).