7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one

C23H25N3O3S — CID 69083805

IUPAC7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one
SMILESCOc1cncc(OC)c1C1CCCCC(=O)N1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C23H25N3O3S/c1-28-19-12-24-13-20(29-2)22(19)18-10-6-7-11-21(27)26(18)14-17-15-30-23(25-17)16-8-4-3-5-9-16/h3-5,8-9,12-13,15,18H,6-7,10-11,14H2,1-2H3
InChIKeyDYUYOWXBEMWBEC-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.87
Rot. Bonds6

About 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one

7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one (PubChem CID 69083805) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one
PubChem CID69083805
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one
SMILESCOc1cncc(OC)c1C1CCCCC(=O)N1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C23H25N3O3S/c1-28-19-12-24-13-20(29-2)22(19)18-10-6-7-11-21(27)26(18)14-17-15-30-23(25-17)16-8-4-3-5-9-16/h3-5,8-9,12-13,15,18H,6-7,10-11,14H2,1-2H3
InChIKeyDYUYOWXBEMWBEC-UHFFFAOYSA-N
XLogP4.87
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one?
The IUPAC name of 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one (CID 69083805) is 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one.
What is the SMILES notation for 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one?
The canonical SMILES for 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one is COc1cncc(OC)c1C1CCCCC(=O)N1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one?
The InChIKey is DYUYOWXBEMWBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-28-19-12-24-13-20(29-2)22(19)18-10-6-7-11-21(27)26(18)14-17-15-30-23(25-17)16-8-4-3-5-9-16/h3-5,8-9,12-13,15,18H,6-7,10-11,14H2,1-2H3.
What are the key properties of 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one?
7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one has a molecular weight of 423.54 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethoxy-4-pyridinyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepan-2-one is sourced from PubChem (CID 69083805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).