2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C24H27N5O2S — CID 110091665

IUPAC2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCN1CCN(CC(=O)Nc2nccs2)CC(Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C24H27N5O2S/c1-2-29-12-11-28(17-22(30)27-24-26-10-13-32-24)16-20(23(29)31)14-18-6-3-4-8-21(18)19-7-5-9-25-15-19/h3-10,13,15,20H,2,11-12,14,16-17H2,1H3,(H,26,27,30)
InChIKeyDGWUXCICNOBMFC-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.17
Rot. Bonds7

About 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 110091665) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID110091665
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCN1CCN(CC(=O)Nc2nccs2)CC(Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C24H27N5O2S/c1-2-29-12-11-28(17-22(30)27-24-26-10-13-32-24)16-20(23(29)31)14-18-6-3-4-8-21(18)19-7-5-9-25-15-19/h3-10,13,15,20H,2,11-12,14,16-17H2,1H3,(H,26,27,30)
InChIKeyDGWUXCICNOBMFC-UHFFFAOYSA-N
XLogP3.17
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 110091665) is 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide is CCN1CCN(CC(=O)Nc2nccs2)CC(Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is DGWUXCICNOBMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-2-29-12-11-28(17-22(30)27-24-26-10-13-32-24)16-20(23(29)31)14-18-6-3-4-8-21(18)19-7-5-9-25-15-19/h3-10,13,15,20H,2,11-12,14,16-17H2,1H3,(H,26,27,30).
What are the key properties of 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 449.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 110091665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).