methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

C26H26N4O6S — CID 2813546

IUPACmethyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H26N4O6S/c1-35-25(33)23-20(11-14-37-23)29-22(31)15-21-24(32)27-12-13-30(21)26(34)28-18-7-9-19(10-8-18)36-16-17-5-3-2-4-6-17/h2-11,14,21H,12-13,15-16H2,1H3,(H,27,32)(H,28,34)(H,29,31)
InChIKeyYAXVLOOCAXNWOG-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.47
Rot. Bonds8

About methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 2813546) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID2813546
Molecular FormulaC26H26N4O6S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC Namemethyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H26N4O6S/c1-35-25(33)23-20(11-14-37-23)29-22(31)15-21-24(32)27-12-13-30(21)26(34)28-18-7-9-19(10-8-18)36-16-17-5-3-2-4-6-17/h2-11,14,21H,12-13,15-16H2,1H3,(H,27,32)(H,28,34)(H,29,31)
InChIKeyYAXVLOOCAXNWOG-UHFFFAOYSA-N
XLogP3.47
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

2-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
CID 2981650
methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 6975983
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
methyl 2-[3-oxo-1-[2-(4-phenylmethoxyphenoxy)acetyl]piperazin-2-yl]acetate
CID 47005065
(2S)-N-(3,4-dichlorophenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 2014037
2-[(2R)-1-(4-chlorobenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6975965
2-[(2R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 30468436
2-[1-(3,4-dimethylbenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2813215
2-[(2S)-1-(3,5-dimethoxybenzoyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 41281853
(2R)-N-[4-(furan-2-ylmethoxy)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
CID 97453373
(2S)-N-[4-(furan-2-ylmethoxy)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
CID 97453372
ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 7126577

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 2813546) is methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is YAXVLOOCAXNWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S/c1-35-25(33)23-20(11-14-37-23)29-22(31)15-21-24(32)27-12-13-30(21)26(34)28-18-7-9-19(10-8-18)36-16-17-5-3-2-4-6-17/h2-11,14,21H,12-13,15-16H2,1H3,(H,27,32)(H,28,34)(H,29,31).
What are the key properties of methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2813546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).