4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide

C19H23N3O6S — CID 168987692

IUPAC4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cc(N3CCC4(CC3)OCCO4)sc2C1=O
InChIInChI=1S/C19H23N3O6S/c1-20-14(24)3-2-12(11-23)22-17(25)13-10-15(29-16(13)18(22)26)21-6-4-19(5-7-21)27-8-9-28-19/h10-12H,2-9H2,1H3,(H,20,24)
InChIKeySCDJNAYXUZFRHF-UHFFFAOYSA-N
MW421.48 g/mol
LogP0.78
Rot. Bonds6

About 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide

4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide (PubChem CID 168987692) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide
PubChem CID168987692
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cc(N3CCC4(CC3)OCCO4)sc2C1=O
InChIInChI=1S/C19H23N3O6S/c1-20-14(24)3-2-12(11-23)22-17(25)13-10-15(29-16(13)18(22)26)21-6-4-19(5-7-21)27-8-9-28-19/h10-12H,2-9H2,1H3,(H,20,24)
InChIKeySCDJNAYXUZFRHF-UHFFFAOYSA-N
XLogP0.78
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide (CID 168987692) is 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1C(=O)c2cc(N3CCC4(CC3)OCCO4)sc2C1=O.
What is the InChIKey of 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide?
The InChIKey is SCDJNAYXUZFRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-20-14(24)3-2-12(11-23)22-17(25)13-10-15(29-16(13)18(22)26)21-6-4-19(5-7-21)27-8-9-28-19/h10-12H,2-9H2,1H3,(H,20,24).
What are the key properties of 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide?
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide has a molecular weight of 421.48 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,6-dioxothieno[2,3-c]pyrrol-5-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 168987692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).