methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C22H29N3O3S — CID 22195326

IUPACmethyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2CCN(Cc3ccccc3C)CC2)s1
InChIInChI=1S/C22H29N3O3S/c1-4-18-13-19(22(27)28-3)21(29-18)23-20(26)15-25-11-9-24(10-12-25)14-17-8-6-5-7-16(17)2/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyDHSGXRSDHUJOHM-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.16
Rot. Bonds7

About methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 22195326) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID22195326
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Namemethyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2CCN(Cc3ccccc3C)CC2)s1
InChIInChI=1S/C22H29N3O3S/c1-4-18-13-19(22(27)28-3)21(29-18)23-20(26)15-25-11-9-24(10-12-25)14-17-8-6-5-7-16(17)2/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyDHSGXRSDHUJOHM-UHFFFAOYSA-N
XLogP3.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 22199349
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17282588
methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195701
methyl 5-ethyl-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
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methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 40636242
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 6464660
ethyl 5-ethyl-2-[[2-[4-(2-methylpropanoylamino)piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55739030
ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9257552
N-(3-methoxyphenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9257418
methyl 5-ethyl-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199970
N-(2,5-dichlorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9257466
ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55842152

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 22195326) is methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CN2CCN(Cc3ccccc3C)CC2)s1.
What is the InChIKey of methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is DHSGXRSDHUJOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-4-18-13-19(22(27)28-3)21(29-18)23-20(26)15-25-11-9-24(10-12-25)14-17-8-6-5-7-16(17)2/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,26).
What are the key properties of methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22195326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).