N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide

C22H32N4O4S — CID 166433681

IUPACN-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)CC2C=CCCC2)CCO3)cn1
InChIInChI=1S/C22H32N4O4S/c1-26-16-18(15-23-26)21(28)25-31(29)11-8-22(9-12-31)14-19(7-10-30-22)24-20(27)13-17-5-3-2-4-6-17/h3,5,15-17,19H,2,4,6-14H2,1H3,(H,24,27)
InChIKeyOGFJRPRMBNIGBO-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.60
Rot. Bonds4

About N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide

N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide (PubChem CID 166433681) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide
PubChem CID166433681
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC NameN-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)CC2C=CCCC2)CCO3)cn1
InChIInChI=1S/C22H32N4O4S/c1-26-16-18(15-23-26)21(28)25-31(29)11-8-22(9-12-31)14-19(7-10-30-22)24-20(27)13-17-5-3-2-4-6-17/h3,5,15-17,19H,2,4,6-14H2,1H3,(H,24,27)
InChIKeyOGFJRPRMBNIGBO-UHFFFAOYSA-N
XLogP2.60
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

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
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
N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide
CID 167824417
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-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide
CID 167841930
N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
CID 167785987
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-[2-(1-methylpyrazol-4-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 80689155
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-(6-oxaspiro[4.5]decan-9-yl)acetamide
CID 136516066
1-methyl-N-[(5S,9S)-2-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide
CID 124820308
1-methyl-N-[(5S,9S)-2-(pyridin-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide
CID 124815429
N-[(5S,9R)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidine-1-carboxamide
CID 125239207

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 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) is N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N=S2(=O)CCC3(CC2)CC(NC(=O)CC2C=CCCC2)CCO3)cn1.
What is the InChIKey of N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide?
The InChIKey is OGFJRPRMBNIGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-26-16-18(15-23-26)21(28)25-31(29)11-8-22(9-12-31)14-19(7-10-30-22)24-20(27)13-17-5-3-2-4-6-17/h3,5,15-17,19H,2,4,6-14H2,1H3,(H,24,27).
What are the key properties of N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide?
N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166433681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).