4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C26H29N5OS — CID 55511747

IUPAC4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C26H29N5OS/c1-20-14-21(2)16-24(15-20)31-11-8-28-26(31)33-19-25(32)30-10-3-9-29(12-13-30)18-23-6-4-22(17-27)5-7-23/h4-8,11,14-16H,3,9-10,12-13,18-19H2,1-2H3
InChIKeyWNDUHNPWQKZYFA-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.19
Rot. Bonds6

About 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 55511747) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID55511747
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C26H29N5OS/c1-20-14-21(2)16-24(15-20)31-11-8-28-26(31)33-19-25(32)30-10-3-9-29(12-13-30)18-23-6-4-22(17-27)5-7-23/h4-8,11,14-16H,3,9-10,12-13,18-19H2,1-2H3
InChIKeyWNDUHNPWQKZYFA-UHFFFAOYSA-N
XLogP4.19
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 86973881
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
2-cyclopentyl-1-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]ethanone
CID 55564433
N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 24572763
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
2-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38014286
4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 40664634
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 25476629
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 55906121
4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 24632347

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 55511747) is 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is WNDUHNPWQKZYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-20-14-21(2)16-24(15-20)31-11-8-28-26(31)33-19-25(32)30-10-3-9-29(12-13-30)18-23-6-4-22(17-27)5-7-23/h4-8,11,14-16H,3,9-10,12-13,18-19H2,1-2H3.
What are the key properties of 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 459.62 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55511747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).