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

C25H25N3O3S — CID 11561417

IUPAC1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one
SMILESO=C1C(NCCCCc2ccccc2)=C(c2ccccc2)S(=O)(=O)N1Cc1ccccn1
InChIInChI=1S/C25H25N3O3S/c29-25-23(27-18-9-7-13-20-11-3-1-4-12-20)24(21-14-5-2-6-15-21)32(30,31)28(25)19-22-16-8-10-17-26-22/h1-6,8,10-12,14-17,27H,7,9,13,18-19H2
InChIKeyRGSGTWJMLUIABN-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.73
Rot. Bonds9

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

1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one (PubChem CID 11561417) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one
PubChem CID11561417
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one
SMILESO=C1C(NCCCCc2ccccc2)=C(c2ccccc2)S(=O)(=O)N1Cc1ccccn1
InChIInChI=1S/C25H25N3O3S/c29-25-23(27-18-9-7-13-20-11-3-1-4-12-20)24(21-14-5-2-6-15-21)32(30,31)28(25)19-22-16-8-10-17-26-22/h1-6,8,10-12,14-17,27H,7,9,13,18-19H2
InChIKeyRGSGTWJMLUIABN-UHFFFAOYSA-N
XLogP3.73
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.73
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

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2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione
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1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
CID 67244428
2-tert-butyl-1,1-dioxo-5-phenyl-4-[(1-pyridin-2-ylpiperidin-4-yl)amino]-1,2-thiazol-3-one
CID 67241091
N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]-2-pyridin-2-ylacetamide
CID 42274485
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one?
The IUPAC name of 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one (CID 11561417) is 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one.
What is the SMILES notation for 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one?
The canonical SMILES for 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one is O=C1C(NCCCCc2ccccc2)=C(c2ccccc2)S(=O)(=O)N1Cc1ccccn1.
What is the InChIKey of 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one?
The InChIKey is RGSGTWJMLUIABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-25-23(27-18-9-7-13-20-11-3-1-4-12-20)24(21-14-5-2-6-15-21)32(30,31)28(25)19-22-16-8-10-17-26-22/h1-6,8,10-12,14-17,27H,7,9,13,18-19H2.
What are the key properties of 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one?
1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one has a molecular weight of 447.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-5-phenyl-4-(4-phenylbutylamino)-2-(pyridin-2-ylmethyl)-1,2-thiazol-3-one is sourced from PubChem (CID 11561417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).