6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine

C25H34N6O3S — CID 153401999

IUPAC6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine
SMILESCNC1CCCC1.NC1=NS(=O)Nc2cccc(OCC3CCCN(c4ccc(C=O)cn4)C3)c21
InChIInChI=1S/C19H21N5O3S.C6H13N/c20-19-18-15(22-28(26)23-19)4-1-5-16(18)27-12-14-3-2-8-24(10-14)17-7-6-13(11-25)9-21-17;1-7-6-4-2-3-5-6/h1,4-7,9,11,14,22H,2-3,8,10,12H2,(H2,20,23);6-7H,2-5H2,1H3
InChIKeySXFXNHMYLQFBEN-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.05
Rot. Bonds6

About 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine

6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine (PubChem CID 153401999) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine.

Molecular Properties

Compound Name6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine
PubChem CID153401999
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Name6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine
SMILESCNC1CCCC1.NC1=NS(=O)Nc2cccc(OCC3CCCN(c4ccc(C=O)cn4)C3)c21
InChIInChI=1S/C19H21N5O3S.C6H13N/c20-19-18-15(22-28(26)23-19)4-1-5-16(18)27-12-14-3-2-8-24(10-14)17-7-6-13(11-25)9-21-17;1-7-6-4-2-3-5-6/h1,4-7,9,11,14,22H,2-3,8,10,12H2,(H2,20,23);6-7H,2-5H2,1H3
InChIKeySXFXNHMYLQFBEN-UHFFFAOYSA-N
XLogP3.05
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine with MolForge

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Related Compounds

N-cyclopropylformamide;5-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine
CID 153402004
3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carbaldehyde
CID 144570300
2-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
CID 153402023
6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-2-carboxamide
CID 153402003
1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 154935387
5-[[1-(5-methyl-2-pyridinyl)piperidin-3-yl]methoxy]-1H-2,1,3-benzothiadiazin-4-amine
CID 153402010
3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 144570290
1-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 144570326
6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-ethylpyridine-3-carboxamide
CID 146366295
6-[(3S)-3-(methoxymethyl)piperidin-1-yl]pyridin-3-amine
CID 129414410
2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
CID 146366466
6-(3-fluoropyrrolidin-1-yl)pyridine-3-carbaldehyde
CID 165460442

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine?
The IUPAC name of 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine (CID 153401999) is 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine.
What is the SMILES notation for 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine?
The canonical SMILES for 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine is CNC1CCCC1.NC1=NS(=O)Nc2cccc(OCC3CCCN(c4ccc(C=O)cn4)C3)c21.
What is the InChIKey of 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine?
The InChIKey is SXFXNHMYLQFBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S.C6H13N/c20-19-18-15(22-28(26)23-19)4-1-5-16(18)27-12-14-3-2-8-24(10-14)17-7-6-13(11-25)9-21-17;1-7-6-4-2-3-5-6/h1,4-7,9,11,14,22H,2-3,8,10,12H2,(H2,20,23);6-7H,2-5H2,1H3.
What are the key properties of 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine?
6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine has a molecular weight of 498.65 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-amino-2-oxo-1H-2λ4,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]pyridine-3-carbaldehyde;N-methylcyclopentanamine is sourced from PubChem (CID 153401999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).