methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate

C21H27N3O3S — CID 155522867

IUPACmethyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-27-21(26)20-18(10-16-28-20)22-19(25)9-5-6-11-23-12-14-24(15-13-23)17-7-3-2-4-8-17/h2-4,7-8,10,16H,5-6,9,11-15H2,1H3,(H,22,25)
InChIKeySEBQWZLFEJZSOL-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.47
Rot. Bonds8

About methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate

methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate (PubChem CID 155522867) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate
PubChem CID155522867
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Namemethyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-27-21(26)20-18(10-16-28-20)22-19(25)9-5-6-11-23-12-14-24(15-13-23)17-7-3-2-4-8-17/h2-4,7-8,10,16H,5-6,9,11-15H2,1H3,(H,22,25)
InChIKeySEBQWZLFEJZSOL-UHFFFAOYSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-({[4-(2-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 3389621
Methyl 3-({[4-(4-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 12005375
Methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate
CID 25116550
Methyl 3-({2-[4-(4-fluorophenyl)piperazino]acetyl}amino)-2-thiophenecarboxylate
CID 1259816
Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]acetyl}amino)-3-thiophenecarboxylate
CID 1265862
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate
CID 2413185
Methyl 3-(2-(1-((4-butylphenyl)carbamoyl)-3-oxopiperazin-2-yl)acetamido)thiophene-2-carboxylate
CID 2813548
Methyl 3-[(2-{1-[4-(dimethylamino)benzoyl]-3-oxo-2-piperazinyl}acetyl)amino]-2-thiophenecarboxylate
CID 2813554
Methyl 3-[(4-piperidinoanilino)sulfonyl]-2-thiophenecarboxylate
CID 2814750
Methyl 3-[2-(phenylsulfanyl)acetamido]thiophene-2-carboxylate
CID 2970705
Methyl 3-({2-[(2-{[2-(isopropylamino)acetyl]amino}phenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
CID 3751006

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate (CID 155522867) is methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate?
The InChIKey is SEBQWZLFEJZSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-21(26)20-18(10-16-28-20)22-19(25)9-5-6-11-23-12-14-24(15-13-23)17-7-3-2-4-8-17/h2-4,7-8,10,16H,5-6,9,11-15H2,1H3,(H,22,25).
What are the key properties of methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate?
methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-phenylpiperazin-1-yl)pentanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 155522867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).