N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide

C21H27N5O4S — CID 123937801

IUPACN-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCC(=CC=C(C)S(=O)(=O)N1CCOC2CNCC21)CNC(=O)c1ccc2nccn2c1
InChIInChI=1S/C21H27N5O4S/c1-15(11-24-21(27)17-5-6-20-23-7-8-25(20)14-17)3-4-16(2)31(28,29)26-9-10-30-19-13-22-12-18(19)26/h3-8,14,18-19,22H,9-13H2,1-2H3,(H,24,27)
InChIKeyDDXAVDVPHVJLJU-UHFFFAOYSA-N
MW445.55 g/mol
LogP0.92
Rot. Bonds6

About N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide

N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 123937801) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide
PubChem CID123937801
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide
SMILESCC(=CC=C(C)S(=O)(=O)N1CCOC2CNCC21)CNC(=O)c1ccc2nccn2c1
InChIInChI=1S/C21H27N5O4S/c1-15(11-24-21(27)17-5-6-20-23-7-8-25(20)14-17)3-4-16(2)31(28,29)26-9-10-30-19-13-22-12-18(19)26/h3-8,14,18-19,22H,9-13H2,1-2H3,(H,24,27)
InChIKeyDDXAVDVPHVJLJU-UHFFFAOYSA-N
XLogP0.92
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide with MolForge

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Related Compounds

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N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 134791397
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]imidazo[1,2-a]pyridine-6-carboxamide;dihydrochloride
CID 172910400
N-[[4-[[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 90012840
N-(3-methylbutyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 110704020
N-(3-hydroxy-2,2-dimethylpropyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 110475104
N-[(2-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 110703963
N-[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridine-6-carboxamide
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CID 110704018
(3aR,6aR)-1-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide (CID 123937801) is N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide is CC(=CC=C(C)S(=O)(=O)N1CCOC2CNCC21)CNC(=O)c1ccc2nccn2c1.
What is the InChIKey of N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is DDXAVDVPHVJLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-15(11-24-21(27)17-5-6-20-23-7-8-25(20)14-17)3-4-16(2)31(28,29)26-9-10-30-19-13-22-12-18(19)26/h3-8,14,18-19,22H,9-13H2,1-2H3,(H,24,27).
What are the key properties of N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide?
N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-ylsulfonyl)-2-methylhexa-2,4-dienyl]imidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 123937801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).