N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide

C31H38N4O2S — CID 3729037

IUPACN-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=S)Nc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C31H38N4O2S/c1-3-25-12-8-13-26(4-2)30(25)33-29(36)22-34-18-9-19-35(21-20-34)31(38)32-27-14-16-28(17-15-27)37-23-24-10-6-5-7-11-24/h5-8,10-17H,3-4,9,18-23H2,1-2H3,(H,32,38)(H,33,36)
InChIKeyGTQHARYFNFSYIQ-UHFFFAOYSA-N
MW530.74 g/mol
LogP5.73
Rot. Bonds9

About N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide

N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 3729037) has the molecular formula C31H38N4O2S and a molecular weight of 530.74 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
PubChem CID3729037
Molecular FormulaC31H38N4O2S
Molecular Weight530.74 g/mol
Exact Mass530.27
IUPAC NameN-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=S)Nc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C31H38N4O2S/c1-3-25-12-8-13-26(4-2)30(25)33-29(36)22-34-18-9-19-35(21-20-34)31(38)32-27-14-16-28(17-15-27)37-23-24-10-6-5-7-11-24/h5-8,10-17H,3-4,9,18-23H2,1-2H3,(H,32,38)(H,33,36)
InChIKeyGTQHARYFNFSYIQ-UHFFFAOYSA-N
XLogP5.73
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3783930
2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3866117
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74227491
2-(1,4-diazepan-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119905944
N-(2,6-diethylphenyl)azetidine-1-carbothioamide
CID 97184843
3-(4-ethylpiperazin-1-yl)-3-oxo-N-(4-phenylmethoxyphenyl)propanamide
CID 108944636
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 16597782
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
2-(4-aminopiperidin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119907132
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 74229360

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide (CID 3729037) is N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide is CCc1cccc(CC)c1NC(=O)CN1CCCN(C(=S)Nc2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is GTQHARYFNFSYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2S/c1-3-25-12-8-13-26(4-2)30(25)33-29(36)22-34-18-9-19-35(21-20-34)31(38)32-27-14-16-28(17-15-27)37-23-24-10-6-5-7-11-24/h5-8,10-17H,3-4,9,18-23H2,1-2H3,(H,32,38)(H,33,36).
What are the key properties of N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide?
N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 530.74 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3729037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).