1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one

C24H28N2O4S — CID 11704858

IUPAC1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one
SMILESO=C1C(NCCCCc2ccccc2)=C(c2ccccc2)S(=O)(=O)N1CC1CCCO1
InChIInChI=1S/C24H28N2O4S/c27-24-22(25-16-8-7-12-19-10-3-1-4-11-19)23(20-13-5-2-6-14-20)31(28,29)26(24)18-21-15-9-17-30-21/h1-6,10-11,13-14,21,25H,7-9,12,15-18H2
InChIKeyMPCXVCINTFSZLF-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.32
Rot. Bonds9

About 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one

1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one (PubChem CID 11704858) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one
PubChem CID11704858
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one
SMILESO=C1C(NCCCCc2ccccc2)=C(c2ccccc2)S(=O)(=O)N1CC1CCCO1
InChIInChI=1S/C24H28N2O4S/c27-24-22(25-16-8-7-12-19-10-3-1-4-11-19)23(20-13-5-2-6-14-20)31(28,29)26(24)18-21-15-9-17-30-21/h1-6,10-11,13-14,21,25H,7-9,12,15-18H2
InChIKeyMPCXVCINTFSZLF-UHFFFAOYSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 75889826
4-N-(oxolan-2-ylmethyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112857246
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
5-oxo-1-(oxolan-2-ylmethyl)-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113182664
N-[3-(oxolan-2-ylmethoxy)propyl]-3-phenylpropan-1-amine
CID 43182561
(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 126422720
1-(oxolan-2-ylmethyl)-5-(3-phenylpropyl)tetrazole
CID 71860522
1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenylpropyl)tetrazole
CID 96563588
2-(oxolan-2-ylmethylamino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 109252554
2-(3-phenylpropylsulfonylmethyl)oxane
CID 78850846
[1-(oxolan-2-yl)-7-phenylheptan-4-yl]hydrazine
CID 105314154
N'-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)butanediamide
CID 7303399

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one (CID 11704858) is 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one is O=C1C(NCCCCc2ccccc2)=C(c2ccccc2)S(=O)(=O)N1CC1CCCO1.
What is the InChIKey of 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one?
The InChIKey is MPCXVCINTFSZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c27-24-22(25-16-8-7-12-19-10-3-1-4-11-19)23(20-13-5-2-6-14-20)31(28,29)26(24)18-21-15-9-17-30-21/h1-6,10-11,13-14,21,25H,7-9,12,15-18H2.
What are the key properties of 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one?
1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one has a molecular weight of 440.57 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(oxolan-2-ylmethyl)-5-phenyl-4-(4-phenylbutylamino)-1,2-thiazol-3-one is sourced from PubChem (CID 11704858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).