[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone

C20H29NO3S — CID 131659692

IUPAC[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)OCCC2CCOCC1CC1
InChIInChI=1S/C20H29NO3S/c1-15-6-13-25-18(15)19(22)21-9-7-20(8-10-21)17(5-12-24-20)4-11-23-14-16-2-3-16/h6,13,16-17H,2-5,7-12,14H2,1H3
InChIKeyRIJSQXZXUKHLIE-UHFFFAOYSA-N
MW363.52 g/mol
LogP3.88
Rot. Bonds6

About [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone

[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 131659692) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID131659692
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC1)OCCC2CCOCC1CC1
InChIInChI=1S/C20H29NO3S/c1-15-6-13-25-18(15)19(22)21-9-7-20(8-10-21)17(5-12-24-20)4-11-23-14-16-2-3-16/h6,13,16-17H,2-5,7-12,14H2,1H3
InChIKeyRIJSQXZXUKHLIE-UHFFFAOYSA-N
XLogP3.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 124835536
[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 131643624
[(4R)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789427
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789426
cyclopent-3-en-1-yl-[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124787497
cyclopent-3-en-1-yl-[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131656162
[4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylfuran-2-yl)methanone
CID 131641705
N-[2-[2-(3-methylthiophene-2-carbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide
CID 133139867
[(8R)-8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-(3-methylthiophen-2-yl)methanone
CID 124819424
(2-methylphenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131658402
4-[2-(cyclopropylmethoxy)ethyl]-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155864599
1,3-benzodioxol-5-yl-[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131663962

Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone (CID 131659692) is [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCC2(CC1)OCCC2CCOCC1CC1.
What is the InChIKey of [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is RIJSQXZXUKHLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-15-6-13-25-18(15)19(22)21-9-7-20(8-10-21)17(5-12-24-20)4-11-23-14-16-2-3-16/h6,13,16-17H,2-5,7-12,14H2,1H3.
What are the key properties of [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone?
[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 363.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 131659692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).