methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H26N4O3S — CID 60510846

IUPACmethyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)sc(C)c1C
InChIInChI=1S/C22H26N4O3S/c1-15-16(2)30-21(20(15)22(28)29-3)24-19(27)14-25-9-6-10-26(12-11-25)18-8-5-4-7-17(18)13-23/h4-5,7-8H,6,9-12,14H2,1-3H3,(H,24,27)
InChIKeyGYMWVIUHGDANKU-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.17
Rot. Bonds5

About methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 60510846) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID60510846
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Namemethyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)sc(C)c1C
InChIInChI=1S/C22H26N4O3S/c1-15-16(2)30-21(20(15)22(28)29-3)24-19(27)14-25-9-6-10-26(12-11-25)18-8-5-4-7-17(18)13-23/h4-5,7-8H,6,9-12,14H2,1-3H3,(H,24,27)
InChIKeyGYMWVIUHGDANKU-UHFFFAOYSA-N
XLogP3.17
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
CID 60511148
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200612
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199110
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199568
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 60511172
methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55552889
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 47055775
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(1-cyclopropylethyl)acetamide
CID 51080693
N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 2473904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 60510846) is methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GYMWVIUHGDANKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-16(2)30-21(20(15)22(28)29-3)24-19(27)14-25-9-6-10-26(12-11-25)18-8-5-4-7-17(18)13-23/h4-5,7-8H,6,9-12,14H2,1-3H3,(H,24,27).
What are the key properties of methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 60510846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).