methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate

C14H21N3O3S — CID 65461000

IUPACmethyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCNCC1(C)C
InChIInChI=1S/C14H21N3O3S/c1-14(2)9-15-5-6-17(14)8-11(18)16-10-4-7-21-12(10)13(19)20-3/h4,7,15H,5-6,8-9H2,1-3H3,(H,16,18)
InChIKeyFORQLVNJWQYNIN-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.16
Rot. Bonds4

About methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 65461000) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID65461000
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Namemethyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCNCC1(C)C
InChIInChI=1S/C14H21N3O3S/c1-14(2)9-15-5-6-17(14)8-11(18)16-10-4-7-21-12(10)13(19)20-3/h4,7,15H,5-6,8-9H2,1-3H3,(H,16,18)
InChIKeyFORQLVNJWQYNIN-UHFFFAOYSA-N
XLogP1.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-[(3-methylpyrrolidin-3-yl)amino]acetyl]amino]thiophene-2-carboxylate
CID 107423542
methyl 3-[[2-[(3R)-3-methylpiperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 104975578
2-(2,2-dimethylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 65460794
methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 43556558
methyl 3-[[2-(3-hydroxyazetidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55173040
N-(4-bromo-2-chlorophenyl)-2-(2,2-dimethylpiperazin-1-yl)acetamide
CID 65460584
methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 115300730
methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 36845967
methyl 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 26705042
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
2-(2,2-dimethylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 65462375
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate (CID 65461000) is methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCNCC1(C)C.
What is the InChIKey of methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is FORQLVNJWQYNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-14(2)9-15-5-6-17(14)8-11(18)16-10-4-7-21-12(10)13(19)20-3/h4,7,15H,5-6,8-9H2,1-3H3,(H,16,18).
What are the key properties of methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,2-dimethylpiperazin-1-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 65461000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).