2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide

C26H37N5OS — CID 74227491

IUPAC2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(CC)c1ccc(NC(=S)N2CCCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C26H37N5OS/c1-5-30(6-2)23-13-11-22(12-14-23)27-26(33)31-16-8-15-29(17-18-31)19-24(32)28-25-20(3)9-7-10-21(25)4/h7,9-14H,5-6,8,15-19H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyASRJXWSKWQSRGK-UHFFFAOYSA-N
MW467.68 g/mol
LogP4.49
Rot. Bonds7

About 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 74227491) has the molecular formula C26H37N5OS and a molecular weight of 467.68 g/mol. Its IUPAC name is 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID74227491
Molecular FormulaC26H37N5OS
Molecular Weight467.68 g/mol
Exact Mass467.27
IUPAC Name2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(CC)c1ccc(NC(=S)N2CCCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C26H37N5OS/c1-5-30(6-2)23-13-11-22(12-14-23)27-26(33)31-16-8-15-29(17-18-31)19-24(32)28-25-20(3)9-7-10-21(25)4/h7,9-14H,5-6,8,15-19H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyASRJXWSKWQSRGK-UHFFFAOYSA-N
XLogP4.49
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-chloro-4-fluorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74229439
N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 4983370
N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3729037
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9435760
N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561480
N-(2,6-dimethylphenyl)-2-[4-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 8744949
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-methylbutanoyl]piperazin-1-yl]acetamide
CID 30289764
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]piperazin-1-yl]acetamide
CID 8744383

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 74227491) is 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide is CCN(CC)c1ccc(NC(=S)N2CCCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1.
What is the InChIKey of 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is ASRJXWSKWQSRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5OS/c1-5-30(6-2)23-13-11-22(12-14-23)27-26(33)31-16-8-15-29(17-18-31)19-24(32)28-25-20(3)9-7-10-21(25)4/h7,9-14H,5-6,8,15-19H2,1-4H3,(H,27,33)(H,28,32).
What are the key properties of 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 467.68 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 74227491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).