N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C23H26N4O3S — CID 91224819

IUPACN-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCCSc1ncccc1C(=O)N1CCC2(C=C(C(=O)NCc3ccccc3)NO2)CC1
InChIInChI=1S/C23H26N4O3S/c1-2-31-21-18(9-6-12-24-21)22(29)27-13-10-23(11-14-27)15-19(26-30-23)20(28)25-16-17-7-4-3-5-8-17/h3-9,12,15,26H,2,10-11,13-14,16H2,1H3,(H,25,28)
InChIKeyQFZMSUQWHRHOHS-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.90
Rot. Bonds6

About N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91224819) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91224819
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCCSc1ncccc1C(=O)N1CCC2(C=C(C(=O)NCc3ccccc3)NO2)CC1
InChIInChI=1S/C23H26N4O3S/c1-2-31-21-18(9-6-12-24-21)22(29)27-13-10-23(11-14-27)15-19(26-30-23)20(28)25-16-17-7-4-3-5-8-17/h3-9,12,15,26H,2,10-11,13-14,16H2,1H3,(H,25,28)
InChIKeyQFZMSUQWHRHOHS-UHFFFAOYSA-N
XLogP2.90
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate
CID 90696283
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CID 60543306
8-[2-(2-phenylethylsulfanyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 91777588
2-phenylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 18153772
2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66901875
7-[2-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-carbonyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175642149
(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3867363
2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 141230980
[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
CID 133268360
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(2-phenylethylsulfanyl)-3-pyridinyl]methanone
CID 91774525
N-benzyl-2-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 30458417
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55760131

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91224819) is N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is CCSc1ncccc1C(=O)N1CCC2(C=C(C(=O)NCc3ccccc3)NO2)CC1.
What is the InChIKey of N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is QFZMSUQWHRHOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-2-31-21-18(9-6-12-24-21)22(29)27-13-10-23(11-14-27)15-19(26-30-23)20(28)25-16-17-7-4-3-5-8-17/h3-9,12,15,26H,2,10-11,13-14,16H2,1H3,(H,25,28).
What are the key properties of N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91224819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).