1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C19H25N3O2S — CID 24790791

IUPAC1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCOc1ccc(NC2CCCN(C(=O)CCc3scnc3C)C2)cc1
InChIInChI=1S/C19H25N3O2S/c1-14-18(25-13-20-14)9-10-19(23)22-11-3-4-16(12-22)21-15-5-7-17(24-2)8-6-15/h5-8,13,16,21H,3-4,9-12H2,1-2H3
InChIKeyPRDKQFDYKQBZRC-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.50
Rot. Bonds6

About 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 24790791) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID24790791
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCOc1ccc(NC2CCCN(C(=O)CCc3scnc3C)C2)cc1
InChIInChI=1S/C19H25N3O2S/c1-14-18(25-13-20-14)9-10-19(23)22-11-3-4-16(12-22)21-15-5-7-17(24-2)8-6-15/h5-8,13,16,21H,3-4,9-12H2,1-2H3
InChIKeyPRDKQFDYKQBZRC-UHFFFAOYSA-N
XLogP3.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.50
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 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 24790791) is 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is COc1ccc(NC2CCCN(C(=O)CCc3scnc3C)C2)cc1.
What is the InChIKey of 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is PRDKQFDYKQBZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-14-18(25-13-20-14)9-10-19(23)22-11-3-4-16(12-22)21-15-5-7-17(24-2)8-6-15/h5-8,13,16,21H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 359.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 24790791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).