(5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C17H24N4O4S — CID 97490813

IUPAC(5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCCCCS(=O)(=O)N1CCC[C@]2(CC(C(=O)Nc3cccnc3)=NO2)C1
InChIInChI=1S/C17H24N4O4S/c1-2-3-10-26(23,24)21-9-5-7-17(13-21)11-15(20-25-17)16(22)19-14-6-4-8-18-12-14/h4,6,8,12H,2-3,5,7,9-11,13H2,1H3,(H,19,22)/t17-/m0/s1
InChIKeyVPOPVNWYTWKDMI-KRWDZBQOSA-N
MW380.47 g/mol
LogP1.76
Rot. Bonds6

About (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

(5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 97490813) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID97490813
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name(5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCCCCS(=O)(=O)N1CCC[C@]2(CC(C(=O)Nc3cccnc3)=NO2)C1
InChIInChI=1S/C17H24N4O4S/c1-2-3-10-26(23,24)21-9-5-7-17(13-21)11-15(20-25-17)16(22)19-14-6-4-8-18-12-14/h4,6,8,12H,2-3,5,7,9-11,13H2,1H3,(H,19,22)/t17-/m0/s1
InChIKeyVPOPVNWYTWKDMI-KRWDZBQOSA-N
XLogP1.76
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-7-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491762
9-(4-ethylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131647681
(5R)-9-N-(4-ethylphenyl)-3-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97490790
(5S)-9-(3-methylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97490769
9-(3,5-dimethylbenzoyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075172
9-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155871183
formic acid;9-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155872974
(5R)-7-[[(3R)-oxolan-3-yl]methyl]-N-pyridin-3-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 98778326
N-pyridin-3-yl-7-(thiophene-2-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131663228
(5R)-7-[(3R)-oxolan-3-yl]-N-pyridin-3-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 124522025
7-(oxolan-3-yl)-N-pyridin-3-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131655216
9-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155838637

Frequently Asked Questions

What is the IUPAC name of (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 97490813) is (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is CCCCS(=O)(=O)N1CCC[C@]2(CC(C(=O)Nc3cccnc3)=NO2)C1.
What is the InChIKey of (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is VPOPVNWYTWKDMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-2-3-10-26(23,24)21-9-5-7-17(13-21)11-15(20-25-17)16(22)19-14-6-4-8-18-12-14/h4,6,8,12H,2-3,5,7,9-11,13H2,1H3,(H,19,22)/t17-/m0/s1.
What are the key properties of (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
(5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-butylsulfonyl-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 97490813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).