4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile

C24H23N5O3S — CID 166108009

IUPAC4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
SMILESCC(=O)N1CCC(c2nc(-c3ccncc3)cs2)N(C(=O)COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H23N5O3S/c1-17(30)28-11-8-22(24-27-21(16-33-24)19-6-9-26-10-7-19)29(13-12-28)23(31)15-32-20-4-2-18(14-25)3-5-20/h2-7,9-10,16,22H,8,11-13,15H2,1H3
InChIKeyQTAZRCFUWAVHGD-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.28
Rot. Bonds5

About 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile

4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 166108009) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID166108009
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
SMILESCC(=O)N1CCC(c2nc(-c3ccncc3)cs2)N(C(=O)COc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H23N5O3S/c1-17(30)28-11-8-22(24-27-21(16-33-24)19-6-9-26-10-7-19)29(13-12-28)23(31)15-32-20-4-2-18(14-25)3-5-20/h2-7,9-10,16,22H,8,11-13,15H2,1H3
InChIKeyQTAZRCFUWAVHGD-UHFFFAOYSA-N
XLogP3.28
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 166108101
1-[4-(cyclohexanecarbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108079
1-[4-propanoyl-5-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 166108063
1-[4-acetyl-7-[4-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108096
1-[4-acetyl-7-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 166108073
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[4-(piperidine-4-carbonyl)-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 166473662
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9204142
2-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylic acid
CID 67479701
4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 61344253
4-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 51338970

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile (CID 166108009) is 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile is CC(=O)N1CCC(c2nc(-c3ccncc3)cs2)N(C(=O)COc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is QTAZRCFUWAVHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-17(30)28-11-8-22(24-27-21(16-33-24)19-6-9-26-10-7-19)29(13-12-28)23(31)15-32-20-4-2-18(14-25)3-5-20/h2-7,9-10,16,22H,8,11-13,15H2,1H3.
What are the key properties of 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 461.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-acetyl-7-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 166108009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).