8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C28H44N4O4S — CID 130202939

IUPAC8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)N1CCCS1(=O)=O)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C28H44N4O4S/c1-25(2,32-18-9-19-37(32,35)36)20-30-21-26(31(24(30)33)22-27(34)12-8-13-27)14-16-28(17-15-26,29(3)4)23-10-6-5-7-11-23/h5-7,10-11,34H,8-9,12-22H2,1-4H3
InChIKeyKRXCFLUHXAJMKZ-UHFFFAOYSA-N
MW532.75 g/mol
LogP3.22
Rot. Bonds7

About 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202939) has the molecular formula C28H44N4O4S and a molecular weight of 532.75 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202939
Molecular FormulaC28H44N4O4S
Molecular Weight532.75 g/mol
Exact Mass532.31
IUPAC Name8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)N1CCCS1(=O)=O)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C28H44N4O4S/c1-25(2,32-18-9-19-37(32,35)36)20-30-21-26(31(24(30)33)22-27(34)12-8-13-27)14-16-28(17-15-26,29(3)4)23-10-6-5-7-11-23/h5-7,10-11,34H,8-9,12-22H2,1-4H3
InChIKeyKRXCFLUHXAJMKZ-UHFFFAOYSA-N
XLogP3.22
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.75
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130202939) is 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)N1CCCS1(=O)=O)C(=O)N2CC1(O)CCC1.
What is the InChIKey of 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is KRXCFLUHXAJMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O4S/c1-25(2,32-18-9-19-37(32,35)36)20-30-21-26(31(24(30)33)22-27(34)12-8-13-27)14-16-28(17-15-26,29(3)4)23-10-6-5-7-11-23/h5-7,10-11,34H,8-9,12-22H2,1-4H3.
What are the key properties of 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 532.75 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylpropyl]-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).