[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C21H25N3O5S — CID 31403115

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C21H25N3O5S/c1-15-3-8-18(30-15)21(27)22-13-20(26)29-14-19(25)24-11-9-23(10-12-24)16-4-6-17(28-2)7-5-16/h3-8H,9-14H2,1-2H3,(H,22,27)
InChIKeyZWZJNXBTZKEIOC-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.69
Rot. Bonds7

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 31403115) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID31403115
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(C)s3)CC2)cc1
InChIInChI=1S/C21H25N3O5S/c1-15-3-8-18(30-15)21(27)22-13-20(26)29-14-19(25)24-11-9-23(10-12-24)16-4-6-17(28-2)7-5-16/h3-8H,9-14H2,1-2H3,(H,22,27)
InChIKeyZWZJNXBTZKEIOC-UHFFFAOYSA-N
XLogP1.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 35726305
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18107439
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 29260837
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 18104395
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24981528
[2-[4-[2-(5-methylthiophene-2-carbonyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502753
N-[2-(4-methoxyanilino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18104528
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841528
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7671477
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 31403115) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is COc1ccc(N2CCN(C(=O)COC(=O)CNC(=O)c3ccc(C)s3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is ZWZJNXBTZKEIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15-3-8-18(30-15)21(27)22-13-20(26)29-14-19(25)24-11-9-23(10-12-24)16-4-6-17(28-2)7-5-16/h3-8H,9-14H2,1-2H3,(H,22,27).
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 431.51 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 31403115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).