2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one

C24H29N3O3S — CID 11655079

IUPAC2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)27-23(28)21(22(31(27,29)30)18-10-6-4-7-11-18)25-19-12-14-20(15-13-19)26-16-8-5-9-17-26/h4,6-7,10-15,25H,5,8-9,16-17H2,1-3H3
InChIKeyIVANYIPLGFVBGR-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.43
Rot. Bonds4

About 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one

2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one (PubChem CID 11655079) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one
PubChem CID11655079
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)27-23(28)21(22(31(27,29)30)18-10-6-4-7-11-18)25-19-12-14-20(15-13-19)26-16-8-5-9-17-26/h4,6-7,10-15,25H,5,8-9,16-17H2,1-3H3
InChIKeyIVANYIPLGFVBGR-UHFFFAOYSA-N
XLogP4.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one (CID 11655079) is 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one?
The InChIKey is IVANYIPLGFVBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-24(2,3)27-23(28)21(22(31(27,29)30)18-10-6-4-7-11-18)25-19-12-14-20(15-13-19)26-16-8-5-9-17-26/h4,6-7,10-15,25H,5,8-9,16-17H2,1-3H3.
What are the key properties of 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one?
2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one has a molecular weight of 439.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,1-dioxo-5-phenyl-4-(4-piperidin-1-ylanilino)-1,2-thiazol-3-one is sourced from PubChem (CID 11655079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).