2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate

C26H33N5O5S — CID 163780692

IUPAC2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate
SMILESC=Cc1ccc(N(Cc2ccc(C(=O)OCCN3CCNCC3)cn2)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C26H33N5O5S/c1-2-21-3-7-24(8-4-21)31(26(33)30-14-17-37(34,35)18-15-30)20-23-6-5-22(19-28-23)25(32)36-16-13-29-11-9-27-10-12-29/h2-8,19,27H,1,9-18,20H2
InChIKeyMOINKDXBTWONCM-UHFFFAOYSA-N
MW527.65 g/mol
LogP1.64
Rot. Bonds8

About 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate

2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate (PubChem CID 163780692) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate
PubChem CID163780692
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Name2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate
SMILESC=Cc1ccc(N(Cc2ccc(C(=O)OCCN3CCNCC3)cn2)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C26H33N5O5S/c1-2-21-3-7-24(8-4-21)31(26(33)30-14-17-37(34,35)18-15-30)20-23-6-5-22(19-28-23)25(32)36-16-13-29-11-9-27-10-12-29/h2-8,19,27H,1,9-18,20H2
InChIKeyMOINKDXBTWONCM-UHFFFAOYSA-N
XLogP1.64
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate (CID 163780692) is 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate is C=Cc1ccc(N(Cc2ccc(C(=O)OCCN3CCNCC3)cn2)C(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate?
The InChIKey is MOINKDXBTWONCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-2-21-3-7-24(8-4-21)31(26(33)30-14-17-37(34,35)18-15-30)20-23-6-5-22(19-28-23)25(32)36-16-13-29-11-9-27-10-12-29/h2-8,19,27H,1,9-18,20H2.
What are the key properties of 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate?
2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate has a molecular weight of 527.65 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-ethenylanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 163780692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).