5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one

C25H36N4O4S — CID 137407663

IUPAC5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2ccccc2)CC2(CN(CC(=O)N3CCS(=O)(=O)CC3)C(=O)N2CC2CCC2)C1
InChIInChI=1S/C25H36N4O4S/c1-26(2)25(21-9-4-3-5-10-21)17-24(18-25)19-28(23(31)29(24)15-20-7-6-8-20)16-22(30)27-11-13-34(32,33)14-12-27/h3-5,9-10,20H,6-8,11-19H2,1-2H3
InChIKeyIWQJQZWGTHDXNF-UHFFFAOYSA-N
MW488.65 g/mol
LogP1.77
Rot. Bonds6

About 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one

5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 137407663) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
PubChem CID137407663
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2ccccc2)CC2(CN(CC(=O)N3CCS(=O)(=O)CC3)C(=O)N2CC2CCC2)C1
InChIInChI=1S/C25H36N4O4S/c1-26(2)25(21-9-4-3-5-10-21)17-24(18-25)19-28(23(31)29(24)15-20-7-6-8-20)16-22(30)27-11-13-34(32,33)14-12-27/h3-5,9-10,20H,6-8,11-19H2,1-2H3
InChIKeyIWQJQZWGTHDXNF-UHFFFAOYSA-N
XLogP1.77
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one (CID 137407663) is 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one is CN(C)C1(c2ccccc2)CC2(CN(CC(=O)N3CCS(=O)(=O)CC3)C(=O)N2CC2CCC2)C1.
What is the InChIKey of 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is IWQJQZWGTHDXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-26(2)25(21-9-4-3-5-10-21)17-24(18-25)19-28(23(31)29(24)15-20-7-6-8-20)16-22(30)27-11-13-34(32,33)14-12-27/h3-5,9-10,20H,6-8,11-19H2,1-2H3.
What are the key properties of 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?
5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 488.65 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137407663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).