7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one

C27H25N3OS — CID 69081602

IUPAC7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESO=C1CCCCC(c2ccccc2-c2cccnc2)N1Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C27H25N3OS/c31-26-13-4-3-12-25(24-11-2-1-10-23(24)22-9-6-14-28-18-22)30(26)19-20-7-5-8-21(17-20)27-29-15-16-32-27/h1-2,5-11,14-18,25H,3-4,12-13,19H2
InChIKeyZNWIGMUJCBXTDU-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.52
Rot. Bonds5

About 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one

7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (PubChem CID 69081602) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
PubChem CID69081602
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC Name7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one
SMILESO=C1CCCCC(c2ccccc2-c2cccnc2)N1Cc1cccc(-c2nccs2)c1
InChIInChI=1S/C27H25N3OS/c31-26-13-4-3-12-25(24-11-2-1-10-23(24)22-9-6-14-28-18-22)30(26)19-20-7-5-8-21(17-20)27-29-15-16-32-27/h1-2,5-11,14-18,25H,3-4,12-13,19H2
InChIKeyZNWIGMUJCBXTDU-UHFFFAOYSA-N
XLogP6.52
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one with MolForge

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Related Compounds

13-(4-Methyl-1,3-thiazol-2-yl)-15-phenyl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 10883539
N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)-1-naphthamide
CID 7119161
15-(2-Methylphenyl)-13-(4-methyl-1,3-thiazol-2-yl)-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 11825514
1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one
CID 134135899
N,4-dimethyl-2-naphthalen-1-yl-N-(2-pyridin-3-ylethyl)-1,3-thiazole-5-carboxamide
CID 137635711
N,4-dimethyl-2-naphthalen-1-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 137642857
1-(3-(Thiazol-2-yl)benzyl)-7-(2-(thiazol-5-yl)phenyl)azepan-2-one
CID 69082663
7-(2-(Pyridin-4-yl)phenyl)-1-(3-(thiazol-2-yl)benzyl)azepan-2-one
CID 69084093
7-([1,1'-Biphenyl]-2-yl)-1-(3-(thiazol-2-yl)benzyl)azepan-2-one
CID 69084584
1-(3-(Thiazol-2-yl)benzyl)-7-(2-(thiazol-4-yl)phenyl)azepan-2-one
CID 69085360
ALP-POS-c3a96089-1
CID 156906886
13-(4-Methyl-1,3-thiazol-2-yl)-15-naphthalen-2-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44291298

Frequently Asked Questions

What is the IUPAC name of 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The IUPAC name of 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one (CID 69081602) is 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one.
What is the SMILES notation for 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The canonical SMILES for 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is O=C1CCCCC(c2ccccc2-c2cccnc2)N1Cc1cccc(-c2nccs2)c1.
What is the InChIKey of 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
The InChIKey is ZNWIGMUJCBXTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS/c31-26-13-4-3-12-25(24-11-2-1-10-23(24)22-9-6-14-28-18-22)30(26)19-20-7-5-8-21(17-20)27-29-15-16-32-27/h1-2,5-11,14-18,25H,3-4,12-13,19H2.
What are the key properties of 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one?
7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one has a molecular weight of 439.58 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-pyridin-3-ylphenyl)-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]azepan-2-one is sourced from PubChem (CID 69081602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).