2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone

C26H26N2O2S — CID 108544395

IUPAC2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(c1ccccc1S)N1CCCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N2O2S/c29-25(22-14-7-8-15-23(22)31)27-16-9-17-28(19-18-27)26(30)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-15,24,31H,9,16-19H2
InChIKeyDFIMWWZHQXWDID-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.48
Rot. Bonds4

About 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone

2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108544395) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108544395
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(c1ccccc1S)N1CCCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N2O2S/c29-25(22-14-7-8-15-23(22)31)27-16-9-17-28(19-18-27)26(30)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-15,24,31H,9,16-19H2
InChIKeyDFIMWWZHQXWDID-UHFFFAOYSA-N
XLogP4.48
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 78849819
piperazine;pyrrolidin-1-yl-(2-sulfanylphenyl)methanone
CID 158455886
2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 108536569
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
CID 108547390
2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 108533885
2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547455
2,2-diphenyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108544412
2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
CID 108569413
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2,2-diphenylethanone
CID 108533859
2-(1-adamantyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545363
N,N-dimethyl-4-(2-sulfanylbenzoyl)piperazine-1-carboxamide
CID 108569403

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108544395) is 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone is O=C(c1ccccc1S)N1CCCN(C(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is DFIMWWZHQXWDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c29-25(22-14-7-8-15-23(22)31)27-16-9-17-28(19-18-27)26(30)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-15,24,31H,9,16-19H2.
What are the key properties of 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 430.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108544395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).