methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate

C21H32N4O3S — CID 3729051

IUPACmethyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=S)NCC(=O)OC)CC1
InChIInChI=1S/C21H32N4O3S/c1-4-16-8-6-9-17(5-2)20(16)23-18(26)15-24-10-7-11-25(13-12-24)21(29)22-14-19(27)28-3/h6,8-9H,4-5,7,10-15H2,1-3H3,(H,22,29)(H,23,26)
InChIKeyPANYNQFTLRYWTH-UHFFFAOYSA-N
MW420.58 g/mol
LogP1.81
Rot. Bonds7

About methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate

methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate (PubChem CID 3729051) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
PubChem CID3729051
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Namemethyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=S)NCC(=O)OC)CC1
InChIInChI=1S/C21H32N4O3S/c1-4-16-8-6-9-17(5-2)20(16)23-18(26)15-24-10-7-11-25(13-12-24)21(29)22-14-19(27)28-3/h6,8-9H,4-5,7,10-15H2,1-3H3,(H,22,29)(H,23,26)
InChIKeyPANYNQFTLRYWTH-UHFFFAOYSA-N
XLogP1.81
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate with MolForge

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Related Compounds

N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3729037
N-(2,6-diethylphenyl)azetidine-1-carbothioamide
CID 97184843
N-[2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 74227154
2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 4983370
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 74229360
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 74224973
2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 4992020
N-(2,6-diethylphenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995795
N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3333788
4-[2-(2,6-diethylanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
CID 5005899
2-[4-[[4-(diethylamino)phenyl]carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74227491

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate (CID 3729051) is methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate is CCc1cccc(CC)c1NC(=O)CN1CCCN(C(=S)NCC(=O)OC)CC1.
What is the InChIKey of methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate?
The InChIKey is PANYNQFTLRYWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-4-16-8-6-9-17(5-2)20(16)23-18(26)15-24-10-7-11-25(13-12-24)21(29)22-14-19(27)28-3/h6,8-9H,4-5,7,10-15H2,1-3H3,(H,22,29)(H,23,26).
What are the key properties of methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate?
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate has a molecular weight of 420.58 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate is sourced from PubChem (CID 3729051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).