N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide

C22H36N2O5S — CID 167841930

IUPACN-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide
SMILESCOC(C(=O)NC1CCOC2(CCS(=O)(=NC(=O)C3CC(C)(C)C3)CC2)C1)C1CC1
InChIInChI=1S/C22H36N2O5S/c1-21(2)12-16(13-21)19(25)24-30(27)10-7-22(8-11-30)14-17(6-9-29-22)23-20(26)18(28-3)15-4-5-15/h15-18H,4-14H2,1-3H3,(H,23,26)
InChIKeyCGDIRRGWXVBLCX-UHFFFAOYSA-N
MW440.61 g/mol
LogP2.67
Rot. Bonds5

About N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide

N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide (PubChem CID 167841930) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide
PubChem CID167841930
Molecular FormulaC22H36N2O5S
Molecular Weight440.61 g/mol
Exact Mass440.23
IUPAC NameN-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide
SMILESCOC(C(=O)NC1CCOC2(CCS(=O)(=NC(=O)C3CC(C)(C)C3)CC2)C1)C1CC1
InChIInChI=1S/C22H36N2O5S/c1-21(2)12-16(13-21)19(25)24-30(27)10-7-22(8-11-30)14-17(6-9-29-22)23-20(26)18(28-3)15-4-5-15/h15-18H,4-14H2,1-3H3,(H,23,26)
InChIKeyCGDIRRGWXVBLCX-UHFFFAOYSA-N
XLogP2.67
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide
CID 166433681
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
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-cyclobutyl-1-methyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235748
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
2-cyclopropyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methoxyethanone
CID 116709110
1-[(1S)-1-(oxan-4-yl)ethyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97235034
6-oxaspiro[4.5]decan-9-ylurea
CID 127598348
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
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
5-oxaspiro[3.5]nonan-8-ylurea
CID 131086736

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 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) is N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide is COC(C(=O)NC1CCOC2(CCS(=O)(=NC(=O)C3CC(C)(C)C3)CC2)C1)C1CC1.
What is the InChIKey of N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide?
The InChIKey is CGDIRRGWXVBLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-21(2)12-16(13-21)19(25)24-30(27)10-7-22(8-11-30)14-17(6-9-29-22)23-20(26)18(28-3)15-4-5-15/h15-18H,4-14H2,1-3H3,(H,23,26).
What are the key properties of N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide?
N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide has a molecular weight of 440.61 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-cyclopropyl-2-methoxyacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-3,3-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 167841930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).