N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

C25H25N5O4S — CID 56591671

IUPACN-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(=O)C1=O
InChIInChI=1S/C25H25N5O4S/c1-2-29-11-12-30(24(33)23(29)32)25(34)27-15-16-5-7-17(8-6-16)22(31)28-20-14-18(9-10-19(20)26)21-4-3-13-35-21/h3-10,13-14H,2,11-12,15,26H2,1H3,(H,27,34)(H,28,31)
InChIKeyJJDCMTCOALMMMX-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.15
Rot. Bonds6

About N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (PubChem CID 56591671) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
PubChem CID56591671
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC NameN-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(=O)C1=O
InChIInChI=1S/C25H25N5O4S/c1-2-29-11-12-30(24(33)23(29)32)25(34)27-15-16-5-7-17(8-6-16)22(31)28-20-14-18(9-10-19(20)26)21-4-3-13-35-21/h3-10,13-14H,2,11-12,15,26H2,1H3,(H,27,34)(H,28,31)
InChIKeyJJDCMTCOALMMMX-UHFFFAOYSA-N
XLogP3.15
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (CID 56591671) is N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C(=O)C1=O.
What is the InChIKey of N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is JJDCMTCOALMMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-2-29-11-12-30(24(33)23(29)32)25(34)27-15-16-5-7-17(8-6-16)22(31)28-20-14-18(9-10-19(20)26)21-4-3-13-35-21/h3-10,13-14H,2,11-12,15,26H2,1H3,(H,27,34)(H,28,31).
What are the key properties of N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 56591671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).