dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate

C20H26F2N4O5S — CID 3725567

IUPACdimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=S)N1CCCN(CC(=O)Nc2ccc(F)cc2F)CC1)C(=O)OC
InChIInChI=1S/C20H26F2N4O5S/c1-30-18(28)11-16(19(29)31-2)24-20(32)26-7-3-6-25(8-9-26)12-17(27)23-15-5-4-13(21)10-14(15)22/h4-5,10,16H,3,6-9,11-12H2,1-2H3,(H,23,27)(H,24,32)
InChIKeyBAGGEKFCUKJNJM-UHFFFAOYSA-N
MW472.51 g/mol
LogP0.89
Rot. Bonds7

About dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate

dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate (PubChem CID 3725567) has the molecular formula C20H26F2N4O5S and a molecular weight of 472.51 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
PubChem CID3725567
Molecular FormulaC20H26F2N4O5S
Molecular Weight472.51 g/mol
Exact Mass472.16
IUPAC Namedimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
SMILESCOC(=O)CC(NC(=S)N1CCCN(CC(=O)Nc2ccc(F)cc2F)CC1)C(=O)OC
InChIInChI=1S/C20H26F2N4O5S/c1-30-18(28)11-16(19(29)31-2)24-20(32)26-7-3-6-25(8-9-26)12-17(27)23-15-5-4-13(21)10-14(15)22/h4-5,10,16H,3,6-9,11-12H2,1-2H3,(H,23,27)(H,24,32)
InChIKeyBAGGEKFCUKJNJM-UHFFFAOYSA-N
XLogP0.89
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3793476
N-(2,4-difluorophenyl)-2-(4-methoxypiperidin-1-yl)acetamide
CID 47131519
4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 3861882
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 17490744
N-(2,4-difluorophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 4824448
ethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818400
(3S)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 9305453
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731416
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307348
2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 3831420
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 46571540

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate?
The IUPAC name of dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate (CID 3725567) is dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate.
What is the SMILES notation for dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate?
The canonical SMILES for dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate is COC(=O)CC(NC(=S)N1CCCN(CC(=O)Nc2ccc(F)cc2F)CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate?
The InChIKey is BAGGEKFCUKJNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O5S/c1-30-18(28)11-16(19(29)31-2)24-20(32)26-7-3-6-25(8-9-26)12-17(27)23-15-5-4-13(21)10-14(15)22/h4-5,10,16H,3,6-9,11-12H2,1-2H3,(H,23,27)(H,24,32).
What are the key properties of dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate?
dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate has a molecular weight of 472.51 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate is sourced from PubChem (CID 3725567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).