5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one

C23H27N3OS — CID 91548097

IUPAC5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one
SMILESCC(C)n1sc(-c2ccccc2)c(Nc2ccc(N3CCCCC3)cc2)c1=O
InChIInChI=1S/C23H27N3OS/c1-17(2)26-23(27)21(22(28-26)18-9-5-3-6-10-18)24-19-11-13-20(14-12-19)25-15-7-4-8-16-25/h3,5-6,9-14,17,24H,4,7-8,15-16H2,1-2H3
InChIKeyHEZBGHKFFMYOQB-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.89
Rot. Bonds5

About 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one

5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one (PubChem CID 91548097) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one
PubChem CID91548097
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one
SMILESCC(C)n1sc(-c2ccccc2)c(Nc2ccc(N3CCCCC3)cc2)c1=O
InChIInChI=1S/C23H27N3OS/c1-17(2)26-23(27)21(22(28-26)18-9-5-3-6-10-18)24-19-11-13-20(14-12-19)25-15-7-4-8-16-25/h3,5-6,9-14,17,24H,4,7-8,15-16H2,1-2H3
InChIKeyHEZBGHKFFMYOQB-UHFFFAOYSA-N
XLogP5.89
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.89
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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Related Compounds

8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374944
1-(2-chlorophenyl)-3-phenyl-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110596216
1-(2-methoxyethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594583
5-phenyl-N-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 110650765
2-(4-pyrrolidin-1-ylanilino)propanoic acid
CID 63179408
N-phenyl-2,4-di(piperidin-1-yl)aniline
CID 69351755
8-hex-3-yn-2-yl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374890
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776
N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988758
1-(2-methoxyphenyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110595827
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
3-(3,4-dimethoxyphenyl)-4-(4-piperidin-1-ylanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110597135

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one?
The IUPAC name of 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one (CID 91548097) is 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one.
What is the SMILES notation for 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one?
The canonical SMILES for 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one is CC(C)n1sc(-c2ccccc2)c(Nc2ccc(N3CCCCC3)cc2)c1=O.
What is the InChIKey of 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one?
The InChIKey is HEZBGHKFFMYOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-17(2)26-23(27)21(22(28-26)18-9-5-3-6-10-18)24-19-11-13-20(14-12-19)25-15-7-4-8-16-25/h3,5-6,9-14,17,24H,4,7-8,15-16H2,1-2H3.
What are the key properties of 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one?
5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one has a molecular weight of 393.56 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-(4-piperidin-1-ylanilino)-2-propan-2-yl-1,2-thiazol-3-one is sourced from PubChem (CID 91548097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).