1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one

C19H24FN3OS — CID 56855311

IUPAC1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one
SMILESCC(c1nccs1)N(C)C1CCC(=O)N(Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H24FN3OS/c1-14(19-21-9-11-25-19)22(2)17-6-7-18(24)23(10-8-17)13-15-4-3-5-16(20)12-15/h3-5,9,11-12,14,17H,6-8,10,13H2,1-2H3
InChIKeyYMFPHWYQXYOUEE-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.86
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one

1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one (PubChem CID 56855311) has the molecular formula C19H24FN3OS and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one
PubChem CID56855311
Molecular FormulaC19H24FN3OS
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one
SMILESCC(c1nccs1)N(C)C1CCC(=O)N(Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H24FN3OS/c1-14(19-21-9-11-25-19)22(2)17-6-7-18(24)23(10-8-17)13-15-4-3-5-16(20)12-15/h3-5,9,11-12,14,17H,6-8,10,13H2,1-2H3
InChIKeyYMFPHWYQXYOUEE-UHFFFAOYSA-N
XLogP3.86
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one (CID 56855311) is 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one is CC(c1nccs1)N(C)C1CCC(=O)N(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one?
The InChIKey is YMFPHWYQXYOUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3OS/c1-14(19-21-9-11-25-19)22(2)17-6-7-18(24)23(10-8-17)13-15-4-3-5-16(20)12-15/h3-5,9,11-12,14,17H,6-8,10,13H2,1-2H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one?
1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one has a molecular weight of 361.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one is sourced from PubChem (CID 56855311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).