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

C22H31N3O5S — CID 167749204

IUPAC2-ethyl-N-[9-(2-methylcyclopentene-1-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-1,3-oxazole-4-carboxamide
SMILESCCc1nc(C(=O)NC2CCOC3(CCS(=O)(=NC(=O)C4=C(C)CCC4)CC3)C2)co1
InChIInChI=1S/C22H31N3O5S/c1-3-19-24-18(14-29-19)21(27)23-16-7-10-30-22(13-16)8-11-31(28,12-9-22)25-20(26)17-6-4-5-15(17)2/h14,16H,3-13H2,1-2H3,(H,23,27)
InChIKeyCIGFACZINABBGG-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.17
Rot. Bonds4

About 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

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 (PubChem CID 167749204) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-ethyl-N-[9-(2-methylcyclopentene-1-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID167749204
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name2-ethyl-N-[9-(2-methylcyclopentene-1-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-1,3-oxazole-4-carboxamide
SMILESCCc1nc(C(=O)NC2CCOC3(CCS(=O)(=NC(=O)C4=C(C)CCC4)CC3)C2)co1
InChIInChI=1S/C22H31N3O5S/c1-3-19-24-18(14-29-19)21(27)23-16-7-10-30-22(13-16)8-11-31(28,12-9-22)25-20(26)17-6-4-5-15(17)2/h14,16H,3-13H2,1-2H3,(H,23,27)
InChIKeyCIGFACZINABBGG-UHFFFAOYSA-N
XLogP3.17
TPSA110.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[9-(1-ethylpyrazole-3-carbonyl)imino-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-4-yl]-3-methyltriazole-4-carboxamide
CID 167824417
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-[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-[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
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
2-[[acetyl(cyclopropyl)amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 810603
N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
CID 167785987
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
N-(2,2-dimethyloxan-4-yl)-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide
CID 45252502
N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-2-methylquinoline-4-carboxamide
CID 99780999
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
2-N,6-N-bis(2,6-dioxaspiro[4.5]decan-9-yl)pyridine-2,6-dicarboxamide
CID 166196304

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(C(=O)NC2CCOC3(CCS(=O)(=NC(=O)C4=C(C)CCC4)CC3)C2)co1.
What is the InChIKey of 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?
The InChIKey is CIGFACZINABBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-3-19-24-18(14-29-19)21(27)23-16-7-10-30-22(13-16)8-11-31(28,12-9-22)25-20(26)17-6-4-5-15(17)2/h14,16H,3-13H2,1-2H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 449.57 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167749204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).