7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde

C23H30N4O2S — CID 174352154

IUPAC7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde
SMILESCc1ccnc(N2CCN(CCCCC3Sc4cc(O)ccc4NC3C=O)CC2)c1
InChIInChI=1S/C23H30N4O2S/c1-17-7-8-24-23(14-17)27-12-10-26(11-13-27)9-3-2-4-21-20(16-28)25-19-6-5-18(29)15-22(19)30-21/h5-8,14-16,20-21,25,29H,2-4,9-13H2,1H3
InChIKeyGLOBRAKFWTXOLC-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.54
Rot. Bonds7

About 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde

7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde (PubChem CID 174352154) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde
PubChem CID174352154
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde
SMILESCc1ccnc(N2CCN(CCCCC3Sc4cc(O)ccc4NC3C=O)CC2)c1
InChIInChI=1S/C23H30N4O2S/c1-17-7-8-24-23(14-17)27-12-10-26(11-13-27)9-3-2-4-21-20(16-28)25-19-6-5-18(29)15-22(19)30-21/h5-8,14-16,20-21,25,29H,2-4,9-13H2,1H3
InChIKeyGLOBRAKFWTXOLC-UHFFFAOYSA-N
XLogP3.54
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propanoate
CID 80703579
5-methyl-1-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]pyrimidine-2,4-dione
CID 67374237
1-(4-methyl-2-pyridinyl)-4-[2-[(4-methyl-2-pyridinyl)sulfanyl]ethyl]piperazine
CID 162408039
5-methyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-4-phenylpyrazolidin-3-one
CID 70474650
(3R)-4-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 95728262
2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine
CID 80668447
2-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]ethanamine;hydrochloride
CID 22064868
1-(4-methyl-2-pyridinyl)piperidine-2-carbaldehyde
CID 62663428
1-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(4-methyl-2-pyridinyl)piperazine
CID 50985482
2-methyl-N-[[1-(4-methyl-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine
CID 62593726
3-methoxy-N-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide;dihydrochloride
CID 71449110
N-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)-N-pyrrolidin-3-ylpropanamide;dihydrochloride
CID 119550223

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde?
The IUPAC name of 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde (CID 174352154) is 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde.
What is the SMILES notation for 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde?
The canonical SMILES for 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde is Cc1ccnc(N2CCN(CCCCC3Sc4cc(O)ccc4NC3C=O)CC2)c1.
What is the InChIKey of 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde?
The InChIKey is GLOBRAKFWTXOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-17-7-8-24-23(14-17)27-12-10-26(11-13-27)9-3-2-4-21-20(16-28)25-19-6-5-18(29)15-22(19)30-21/h5-8,14-16,20-21,25,29H,2-4,9-13H2,1H3.
What are the key properties of 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde?
7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde has a molecular weight of 426.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]-3,4-dihydro-2H-1,4-benzothiazine-3-carbaldehyde is sourced from PubChem (CID 174352154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).