[3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C17H21N3O2S — CID 24790504

IUPAC[3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3csc(C)n3)C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-12-18-16(11-23-12)17(21)20-9-3-4-14(10-20)19-13-5-7-15(22-2)8-6-13/h5-8,11,14,19H,3-4,9-10H2,1-2H3
InChIKeyVTZZSRNUUNDXDS-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.18
Rot. Bonds4

About [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 24790504) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID24790504
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3csc(C)n3)C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-12-18-16(11-23-12)17(21)20-9-3-4-14(10-20)19-13-5-7-15(22-2)8-6-13/h5-8,11,14,19H,3-4,9-10H2,1-2H3
InChIKeyVTZZSRNUUNDXDS-UHFFFAOYSA-N
XLogP3.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 24790504) is [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is COc1ccc(NC2CCCN(C(=O)c3csc(C)n3)C2)cc1.
What is the InChIKey of [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is VTZZSRNUUNDXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-18-16(11-23-12)17(21)20-9-3-4-14(10-20)19-13-5-7-15(22-2)8-6-13/h5-8,11,14,19H,3-4,9-10H2,1-2H3.
What are the key properties of [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyanilino)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 24790504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).