N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C22H26N4O4S — CID 134072451

IUPACN-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESCc1ccc(CS(=O)(=O)N2CCC3(CC(C(=O)N(C)Cc4ccccn4)=NO3)C2)cc1
InChIInChI=1S/C22H26N4O4S/c1-17-6-8-18(9-7-17)15-31(28,29)26-12-10-22(16-26)13-20(24-30-22)21(27)25(2)14-19-5-3-4-11-23-19/h3-9,11H,10,12-16H2,1-2H3
InChIKeyCNBRRXAKLZCCTK-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.10
Rot. Bonds6

About N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 134072451) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID134072451
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESCc1ccc(CS(=O)(=O)N2CCC3(CC(C(=O)N(C)Cc4ccccn4)=NO3)C2)cc1
InChIInChI=1S/C22H26N4O4S/c1-17-6-8-18(9-7-17)15-31(28,29)26-12-10-22(16-26)13-20(24-30-22)21(27)25(2)14-19-5-3-4-11-23-19/h3-9,11H,10,12-16H2,1-2H3
InChIKeyCNBRRXAKLZCCTK-UHFFFAOYSA-N
XLogP2.10
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-cyclopropylsulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155875708
(5S)-7-[(4,5-dimethylfuran-2-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491661
N-methyl-N-(pyridin-2-ylmethyl)-9-(pyrrolidine-1-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075221
1-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46265556
(3R,5R)-N-methyl-7-propylsulfonyl-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778081
(5R)-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491230
(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493093
N-methyl-5-(2-methylpropylsulfonyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131658281
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805305
7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131643069
(5R)-7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491692
1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one
CID 172887780

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 134072451) is N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is Cc1ccc(CS(=O)(=O)N2CCC3(CC(C(=O)N(C)Cc4ccccn4)=NO3)C2)cc1.
What is the InChIKey of N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is CNBRRXAKLZCCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-17-6-8-18(9-7-17)15-31(28,29)26-12-10-22(16-26)13-20(24-30-22)21(27)25(2)14-19-5-3-4-11-23-19/h3-9,11H,10,12-16H2,1-2H3.
What are the key properties of N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 134072451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).