8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one

C25H37N3O4S — CID 130237595

IUPAC8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCCC(=O)N1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C25H37N3O4S/c1-26(2)25(21-7-4-3-5-8-21)12-10-24(11-13-25)19-23(30)28(20-24)14-6-9-22(29)27-15-17-33(31,32)18-16-27/h3-5,7-8H,6,9-20H2,1-2H3
InChIKeyDVNYOKPQARXQMI-UHFFFAOYSA-N
MW475.66 g/mol
LogP2.27
Rot. Bonds6

About 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one

8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one (PubChem CID 130237595) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one
PubChem CID130237595
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC Name8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCCC(=O)N1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C25H37N3O4S/c1-26(2)25(21-7-4-3-5-8-21)12-10-24(11-13-25)19-23(30)28(20-24)14-6-9-22(29)27-15-17-33(31,32)18-16-27/h3-5,7-8H,6,9-20H2,1-2H3
InChIKeyDVNYOKPQARXQMI-UHFFFAOYSA-N
XLogP2.27
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one?
The IUPAC name of 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one (CID 130237595) is 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one is CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCCC(=O)N1CCS(=O)(=O)CC1)C2.
What is the InChIKey of 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one?
The InChIKey is DVNYOKPQARXQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-26(2)25(21-7-4-3-5-8-21)12-10-24(11-13-25)19-23(30)28(20-24)14-6-9-22(29)27-15-17-33(31,32)18-16-27/h3-5,7-8H,6,9-20H2,1-2H3.
What are the key properties of 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one?
8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one has a molecular weight of 475.66 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutyl]-8-phenyl-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 130237595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).