N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide

C18H26N2O4S2 — CID 166285542

IUPACN-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide
SMILESCCC(=O)N=S1(=O)CCC2(CC1)CN(C(=O)C(C)c1ccsc1)CCO2
InChIInChI=1S/C18H26N2O4S2/c1-3-16(21)19-26(23)10-5-18(6-11-26)13-20(7-8-24-18)17(22)14(2)15-4-9-25-12-15/h4,9,12,14H,3,5-8,10-11,13H2,1-2H3
InChIKeyFGDCVPDHFTVROO-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.65
Rot. Bonds3

About N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide

N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide (PubChem CID 166285542) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide.

Molecular Properties

Compound NameN-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide
PubChem CID166285542
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC NameN-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide
SMILESCCC(=O)N=S1(=O)CCC2(CC1)CN(C(=O)C(C)c1ccsc1)CCO2
InChIInChI=1S/C18H26N2O4S2/c1-3-16(21)19-26(23)10-5-18(6-11-26)13-20(7-8-24-18)17(22)14(2)15-4-9-25-12-15/h4,9,12,14H,3,5-8,10-11,13H2,1-2H3
InChIKeyFGDCVPDHFTVROO-UHFFFAOYSA-N
XLogP2.65
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114596
N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide
CID 166285666
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
CID 120803852
N-[4-(2-ethenylpyrazole-3-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]butanamide
CID 166285609
N-[4-[3-(1-methylpyrazol-4-yl)butanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
CID 167805812
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-thiophen-3-ylpropan-1-one
CID 120814120
1-(6-azaspiro[2.6]nonan-6-yl)-2-thiophen-3-ylpropan-1-one
CID 166247239
2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114594
N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
CID 167746828
1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one
CID 124743825
1-[4-[(2S)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one
CID 124743828
(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
CID 146114585

Frequently Asked Questions

What is the IUPAC name of N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide?
The IUPAC name of N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide (CID 166285542) is N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide.
What is the SMILES notation for N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide?
The canonical SMILES for N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide is CCC(=O)N=S1(=O)CCC2(CC1)CN(C(=O)C(C)c1ccsc1)CCO2.
What is the InChIKey of N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide?
The InChIKey is FGDCVPDHFTVROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-3-16(21)19-26(23)10-5-18(6-11-26)13-20(7-8-24-18)17(22)14(2)15-4-9-25-12-15/h4,9,12,14H,3,5-8,10-11,13H2,1-2H3.
What are the key properties of N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide?
N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide has a molecular weight of 398.55 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide is sourced from PubChem (CID 166285542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).