10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one

C21H23N3O4S — CID 22575247

IUPAC10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one
SMILESO=C(CN1C(=O)CSc2cccn2-c2ccccc21)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H23N3O4S/c25-18(22-10-7-21(8-11-22)27-12-13-28-21)14-24-17-5-2-1-4-16(17)23-9-3-6-20(23)29-15-19(24)26/h1-6,9H,7-8,10-15H2
InChIKeyKAFWXYZHYBKTPA-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.28
Rot. Bonds2

About 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one

10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one (PubChem CID 22575247) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one.

Molecular Properties

Compound Name10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one
PubChem CID22575247
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one
SMILESO=C(CN1C(=O)CSc2cccn2-c2ccccc21)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H23N3O4S/c25-18(22-10-7-21(8-11-22)27-12-13-28-21)14-24-17-5-2-1-4-16(17)23-9-3-6-20(23)29-15-19(24)26/h1-6,9H,7-8,10-15H2
InChIKeyKAFWXYZHYBKTPA-UHFFFAOYSA-N
XLogP2.28
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one with MolForge

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575285
2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22575283
N-[(4-ethylphenyl)methyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575300
2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-phenylpropyl)acetamide
CID 22575257
N-[2-(2-chlorophenyl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575299
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575296
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
4-(2-oxo-2-spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-ylethyl)-1,4-benzoxazin-3-one
CID 53025825
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861523
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023756
2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]isoindole-1,3-dione
CID 5083053
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 71892135

Frequently Asked Questions

What is the IUPAC name of 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one?
The IUPAC name of 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one (CID 22575247) is 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one.
What is the SMILES notation for 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one?
The canonical SMILES for 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one is O=C(CN1C(=O)CSc2cccn2-c2ccccc21)N1CCC2(CC1)OCCO2.
What is the InChIKey of 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one?
The InChIKey is KAFWXYZHYBKTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-18(22-10-7-21(8-11-22)27-12-13-28-21)14-24-17-5-2-1-4-16(17)23-9-3-6-20(23)29-15-19(24)26/h1-6,9H,7-8,10-15H2.
What are the key properties of 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one?
10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one has a molecular weight of 413.50 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-9-one is sourced from PubChem (CID 22575247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).