1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid

C25H27N3O6S — CID 10951160

IUPAC1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1C(=O)O
InChIInChI=1S/C25H27N3O6S/c1-16(2)19-6-4-5-7-22(19)35-23-10-8-18(14-20(23)28(33)34)9-11-24(30)26-12-13-27(17(3)29)21(15-26)25(31)32/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,31,32)/b11-9+
InChIKeyPUAUSJUWVGDGCP-PKNBQFBNSA-N
MW497.57 g/mol
LogP4.03
Rot. Bonds7

About 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid

1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid (PubChem CID 10951160) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
PubChem CID10951160
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1C(=O)O
InChIInChI=1S/C25H27N3O6S/c1-16(2)19-6-4-5-7-22(19)35-23-10-8-18(14-20(23)28(33)34)9-11-24(30)26-12-13-27(17(3)29)21(15-26)25(31)32/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,31,32)/b11-9+
InChIKeyPUAUSJUWVGDGCP-PKNBQFBNSA-N
XLogP4.03
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid (CID 10951160) is 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1C(=O)O.
What is the InChIKey of 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid?
The InChIKey is PUAUSJUWVGDGCP-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-16(2)19-6-4-5-7-22(19)35-23-10-8-18(14-20(23)28(33)34)9-11-24(30)26-12-13-27(17(3)29)21(15-26)25(31)32/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,31,32)/b11-9+.
What are the key properties of 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid?
1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid has a molecular weight of 497.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 10951160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).