1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one

C19H23F2N3OS — CID 126466843

IUPAC1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one
SMILESCC(c1nccs1)N(C)C1CCC(=O)N(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H23F2N3OS/c1-13(19-22-8-10-26-19)23(2)16-5-6-18(25)24(9-7-16)12-14-3-4-15(20)11-17(14)21/h3-4,8,10-11,13,16H,5-7,9,12H2,1-2H3
InChIKeyYEMRHDSTANGHMA-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.00
Rot. Bonds5

About 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one

1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one (PubChem CID 126466843) has the molecular formula C19H23F2N3OS and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one
PubChem CID126466843
Molecular FormulaC19H23F2N3OS
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one
SMILESCC(c1nccs1)N(C)C1CCC(=O)N(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H23F2N3OS/c1-13(19-22-8-10-26-19)23(2)16-5-6-18(25)24(9-7-16)12-14-3-4-15(20)11-17(14)21/h3-4,8,10-11,13,16H,5-7,9,12H2,1-2H3
InChIKeyYEMRHDSTANGHMA-UHFFFAOYSA-N
XLogP4.00
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one with MolForge

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895812
1-[(3R,5S)-1-benzyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 134147318
4-(azepan-1-yl)-N-[2-(3,4-difluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164609998
4-(azepan-1-yl)-N-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164622247
4-(azepan-1-yl)-N-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164622624
4-(azepan-1-yl)-N-[2-(2,4-difluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164626821
Sdccgsbi-0117378.P001
CID 24790836
4-(azepan-1-yl)-N-[2-(3-fluorophenyl)-1,3-thiazol-5-yl]butanamide
CID 164613417
2-acetamido-N-benzyl-2-(1,3-thiazol-2-yl)acetamide
CID 14978593
2-amino-N-benzyl-2-(1,3-thiazol-2-yl)acetamide
CID 60168007
1-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
CID 24817562
2-[4-[3-(1,3-Thiazol-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 53507783

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one (CID 126466843) is 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one is CC(c1nccs1)N(C)C1CCC(=O)N(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one?
The InChIKey is YEMRHDSTANGHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3OS/c1-13(19-22-8-10-26-19)23(2)16-5-6-18(25)24(9-7-16)12-14-3-4-15(20)11-17(14)21/h3-4,8,10-11,13,16H,5-7,9,12H2,1-2H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one?
1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one has a molecular weight of 379.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]azepan-2-one is sourced from PubChem (CID 126466843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).