N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide

C16H21NO3S — CID 126818614

IUPACN-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOC1CC(NC(=O)CCC(=O)c2cccs2)C12CCC2
InChIInChI=1S/C16H21NO3S/c1-20-14-10-13(16(14)7-3-8-16)17-15(19)6-5-11(18)12-4-2-9-21-12/h2,4,9,13-14H,3,5-8,10H2,1H3,(H,17,19)
InChIKeyJDZFRRCREKPNFF-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.78
Rot. Bonds6

About N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide

N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 126818614) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID126818614
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC NameN-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOC1CC(NC(=O)CCC(=O)c2cccs2)C12CCC2
InChIInChI=1S/C16H21NO3S/c1-20-14-10-13(16(14)7-3-8-16)17-15(19)6-5-11(18)12-4-2-9-21-12/h2,4,9,13-14H,3,5-8,10H2,1H3,(H,17,19)
InChIKeyJDZFRRCREKPNFF-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,3R)-3-methoxyspiro[3.3]heptan-1-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 126454865
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357
3-amino-N-(3-ethoxyspiro[3.3]heptan-1-yl)propanamide
CID 119334931
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
N-[2-(aminomethyl)cyclohexyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
CID 119609161
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
tert-butyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]piperidine-1-carboxylate
CID 55985864
N-[2-(1-adamantyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26878730
N-(3,4-dimethoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26695152
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166290015
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 166244952
1-thiophen-2-ylpentane-1,4-dione
CID 2741853

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide (CID 126818614) is N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide is COC1CC(NC(=O)CCC(=O)c2cccs2)C12CCC2.
What is the InChIKey of N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is JDZFRRCREKPNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-20-14-10-13(16(14)7-3-8-16)17-15(19)6-5-11(18)12-4-2-9-21-12/h2,4,9,13-14H,3,5-8,10H2,1H3,(H,17,19).
What are the key properties of N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide?
N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 307.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyspiro[3.3]heptan-1-yl)-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 126818614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).