N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide

C22H32N4O4S — CID 166433707

IUPACN-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)C24CCC(CC2)C4)CCO3)c1
InChIInChI=1S/C22H32N4O4S/c1-26-14-18(23-15-26)19(27)25-31(29)10-7-22(8-11-31)13-17(4-9-30-22)24-20(28)21-5-2-16(12-21)3-6-21/h14-17H,2-13H2,1H3,(H,24,28)
InChIKeyLFRAAZCKQLYDBH-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.44
Rot. Bonds3

About N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide

N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide (PubChem CID 166433707) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide
PubChem CID166433707
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC NameN-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)C24CCC(CC2)C4)CCO3)c1
InChIInChI=1S/C22H32N4O4S/c1-26-14-18(23-15-26)19(27)25-31(29)10-7-22(8-11-31)13-17(4-9-30-22)24-20(28)21-5-2-16(12-21)3-6-21/h14-17H,2-13H2,1H3,(H,24,28)
InChIKeyLFRAAZCKQLYDBH-UHFFFAOYSA-N
XLogP2.44
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide with MolForge

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Related Compounds

4,6-dimethyl-N-[4-[(3-methyloxetane-3-carbonyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]pyridine-2-carboxamide
CID 167975866
N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide
CID 167824417
N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide
CID 166433681
2-ethyl-N-[9-(2-methylcyclopentene-1-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-1,3-oxazole-4-carboxamide
CID 167749204
N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
CID 167785987
N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide
CID 167841930
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1-propan-2-ylimidazole-4-carboxamide
CID 124741997
5-oxaspiro[3.5]nonan-8-ylurea
CID 131086736
6-oxaspiro[4.5]decan-9-ylurea
CID 127598348
trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide
CID 167755342
1-(3-fluorophenyl)-N-[(4S)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide
CID 97077216

Frequently Asked Questions

What is the IUPAC name of N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide (CID 166433707) is N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)C24CCC(CC2)C4)CCO3)c1.
What is the InChIKey of N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide?
The InChIKey is LFRAAZCKQLYDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-26-14-18(23-15-26)19(27)25-31(29)10-7-22(8-11-31)13-17(4-9-30-22)24-20(28)21-5-2-16(12-21)3-6-21/h14-17H,2-13H2,1H3,(H,24,28).
What are the key properties of N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide?
N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bicyclo[2.2.1]heptane-1-carbonylamino)-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 166433707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).