N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide

C24H34N2O4S — CID 167785987

IUPACN-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
SMILESCC(C)C(=O)N=S1(=O)CCC2(CC1)CC(NC(=O)Cc1cccc(C3CC3)c1)CCO2
InChIInChI=1S/C24H34N2O4S/c1-17(2)23(28)26-31(29)12-9-24(10-13-31)16-21(8-11-30-24)25-22(27)15-18-4-3-5-20(14-18)19-6-7-19/h3-5,14,17,19,21H,6-13,15-16H2,1-2H3,(H,25,27)
InChIKeyKDINTZBOEBNYMX-UHFFFAOYSA-N
MW446.61 g/mol
LogP3.58
Rot. Bonds5

About N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide

N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide (PubChem CID 167785987) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
PubChem CID167785987
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC NameN-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide
SMILESCC(C)C(=O)N=S1(=O)CCC2(CC1)CC(NC(=O)Cc1cccc(C3CC3)c1)CCO2
InChIInChI=1S/C24H34N2O4S/c1-17(2)23(28)26-31(29)12-9-24(10-13-31)16-21(8-11-30-24)25-22(27)15-18-4-3-5-20(14-18)19-6-7-19/h3-5,14,17,19,21H,6-13,15-16H2,1-2H3,(H,25,27)
InChIKeyKDINTZBOEBNYMX-UHFFFAOYSA-N
XLogP3.58
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butylphenyl)-N-[(5R,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]acetamide
CID 97258884
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylacetamide
CID 77087174
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-cyclohex-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-1-methylpyrazole-4-carboxamide
CID 166433681
N-(3-ethylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898400
N-(1-oxaspiro[5.5]undecan-4-yl)-2-(1,2-oxazol-3-yl)acetamide
CID 71968225
1-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235602
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
1-[3-(oxolan-3-yl)phenyl]propan-2-one
CID 83832521
1-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-3-(3-phenylcyclobutyl)urea
CID 124887284
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide (CID 167785987) is N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide is CC(C)C(=O)N=S1(=O)CCC2(CC1)CC(NC(=O)Cc1cccc(C3CC3)c1)CCO2.
What is the InChIKey of N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide?
The InChIKey is KDINTZBOEBNYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-17(2)23(28)26-31(29)12-9-24(10-13-31)16-21(8-11-30-24)25-22(27)15-18-4-3-5-20(14-18)19-6-7-19/h3-5,14,17,19,21H,6-13,15-16H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide?
N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide has a molecular weight of 446.61 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3-cyclopropylphenyl)acetyl]amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-methylpropanamide is sourced from PubChem (CID 167785987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).