5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde

C22H23FN2O3S — CID 176987763

IUPAC5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde
SMILESO=CCOc1c(C=O)sc(-c2cccc(NC3CC4(CC4)NC4(CC4)C3)c2)c1F
InChIInChI=1S/C22H23FN2O3S/c23-18-19(28-9-8-26)17(13-27)29-20(18)14-2-1-3-15(10-14)24-16-11-21(4-5-21)25-22(12-16)6-7-22/h1-3,8,10,13,16,24-25H,4-7,9,11-12H2
InChIKeySMCCRRWOELWVMP-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.17
Rot. Bonds7

About 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde

5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde (PubChem CID 176987763) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde
PubChem CID176987763
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde
SMILESO=CCOc1c(C=O)sc(-c2cccc(NC3CC4(CC4)NC4(CC4)C3)c2)c1F
InChIInChI=1S/C22H23FN2O3S/c23-18-19(28-9-8-26)17(13-27)29-20(18)14-2-1-3-15(10-14)24-16-11-21(4-5-21)25-22(12-16)6-7-22/h1-3,8,10,13,16,24-25H,4-7,9,11-12H2
InChIKeySMCCRRWOELWVMP-UHFFFAOYSA-N
XLogP4.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(carboxymethoxy)-4-chloro-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68834862
2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide
CID 176987816
3-(carboxymethoxy)-4-chloro-5-[3-[(2,2-dimethylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 176987850
methyl 4-chloro-3-[2-[ethoxycarbonyl(methyl)amino]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
CID 68835365
tert-butyl 4-chloro-3-(formyloxymethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
CID 167470417
methyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
CID 68835995
N-(3,3-difluorocyclohexyl)-3-fluoroaniline
CID 170406630
N-[(1R)-3,3-difluorocyclohexyl]-3-fluoroaniline
CID 175966834
4-chloro-5-[3-[[1-[[2-fluoro-3-(methylamino)phenyl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(1-formylpiperidin-4-yl)phenyl]-N-methylformamide;methanol
CID 167469961
propyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
CID 68834277
4-bromo-3-(carboxymethoxy)-5-[3-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68834291
ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
CID 146363001

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde (CID 176987763) is 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde is O=CCOc1c(C=O)sc(-c2cccc(NC3CC4(CC4)NC4(CC4)C3)c2)c1F.
What is the InChIKey of 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde?
The InChIKey is SMCCRRWOELWVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c23-18-19(28-9-8-26)17(13-27)29-20(18)14-2-1-3-15(10-14)24-16-11-21(4-5-21)25-22(12-16)6-7-22/h1-3,8,10,13,16,24-25H,4-7,9,11-12H2.
What are the key properties of 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde?
5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde has a molecular weight of 414.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-azadispiro[2.1.25.33]decan-9-ylamino)phenyl]-4-fluoro-3-(2-oxoethoxy)thiophene-2-carbaldehyde is sourced from PubChem (CID 176987763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).