(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde

C26H26ClN3O4S — CID 174461107

About (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde

(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde (PubChem CID 174461107) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde
• PubChem CID: 174461107
• Molecular Formula: C26H26ClN3O4S
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.13
• IUPAC Name: (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde
• SMILES: COC[C@@H]1C(C=O)N(Cc2ccc(-c3ccc(=O)[nH]c3)cc2)CCN1C(=O)/C=C/c1ccc(Cl)s1
• InChI: InChI=1S/C26H26ClN3O4S/c1-34-17-23-22(16-31)29(12-13-30(23)26(33)11-8-21-7-9-24(27)35-21)15-18-2-4-19(5-3-18)20-6-10-25(32)28-14-20/h2-11,14,16,22-23H,12-13,15,17H2,1H3,(H,28,32)/b11-8+/t22?,23-/m1/s1
• InChIKey: DPUWKRHNPVFPAB-ZUVFFLMPSA-N
• XLogP: 3.70
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde?

The IUPAC name of (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde (CID 174461107) is (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde.

What is the SMILES notation for (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde?

The canonical SMILES for (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde is COC[C@@H]1C(C=O)N(Cc2ccc(-c3ccc(=O)[nH]c3)cc2)CCN1C(=O)/C=C/c1ccc(Cl)s1.

What is the InChIKey of (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde?

The InChIKey is DPUWKRHNPVFPAB-ZUVFFLMPSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-34-17-23-22(16-31)29(12-13-30(23)26(33)11-8-21-7-9-24(27)35-21)15-18-2-4-19(5-3-18)20-6-10-25(32)28-14-20/h2-11,14,16,22-23H,12-13,15,17H2,1H3,(H,28,32)/b11-8+/t22?,23-/m1/s1.

What are the key properties of (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde?

(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde has a molecular weight of 512.03 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174461107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).