dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate

C20H29N3O6S2 — CID 74227744

IUPACdimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=S)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1)C(=O)OC
InChIInChI=1S/C20H29N3O6S2/c1-28-18(24)13-17(19(25)29-2)21-20(30)23-10-4-9-22(11-12-23)14-15-5-7-16(8-6-15)31(3,26)27/h5-8,17H,4,9-14H2,1-3H3,(H,21,30)
InChIKeyOLSLYSFOEGNICN-UHFFFAOYSA-N
MW471.60 g/mol
LogP0.58
Rot. Bonds7

About dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate

dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate (PubChem CID 74227744) has the molecular formula C20H29N3O6S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
PubChem CID74227744
Molecular FormulaC20H29N3O6S2
Molecular Weight471.60 g/mol
Exact Mass471.15
IUPAC Namedimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=S)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1)C(=O)OC
InChIInChI=1S/C20H29N3O6S2/c1-28-18(24)13-17(19(25)29-2)21-20(30)23-10-4-9-22(11-12-23)14-15-5-7-16(8-6-15)31(3,26)27/h5-8,17H,4,9-14H2,1-3H3,(H,21,30)
InChIKeyOLSLYSFOEGNICN-UHFFFAOYSA-N
XLogP0.58
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
CID 23906547
2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23968913
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3753076
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 3849264
methyl 2-[4-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 71405548
methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate
CID 115352542
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411313
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate?
The IUPAC name of dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate (CID 74227744) is dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate.
What is the SMILES notation for dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate?
The canonical SMILES for dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate is COC(=O)CC(NC(=S)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate?
The InChIKey is OLSLYSFOEGNICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S2/c1-28-18(24)13-17(19(25)29-2)21-20(30)23-10-4-9-22(11-12-23)14-15-5-7-16(8-6-15)31(3,26)27/h5-8,17H,4,9-14H2,1-3H3,(H,21,30).
What are the key properties of dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate?
dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate has a molecular weight of 471.60 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate is sourced from PubChem (CID 74227744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).