2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine

C16H17N5OS — CID 22065987

IUPAC2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine
SMILES[O-][n+]1ccccc1N1CCN(Cc2nc3cccnc3s2)CC1
InChIInChI=1S/C16H17N5OS/c22-21-7-2-1-5-15(21)20-10-8-19(9-11-20)12-14-18-13-4-3-6-17-16(13)23-14/h1-7H,8-12H2
InChIKeyGXCLYTRLDRGLCO-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.65
Rot. Bonds3

About 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine

2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 22065987) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID22065987
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine
SMILES[O-][n+]1ccccc1N1CCN(Cc2nc3cccnc3s2)CC1
InChIInChI=1S/C16H17N5OS/c22-21-7-2-1-5-15(21)20-10-8-19(9-11-20)12-14-18-13-4-3-6-17-16(13)23-14/h1-7H,8-12H2
InChIKeyGXCLYTRLDRGLCO-UHFFFAOYSA-N
XLogP1.65
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 65335054
2-[(4-pyridin-2-ylpiperidin-1-yl)methyl]-[1,3]thiazolo[5,4-b]pyridine
CID 10425517
[2-[1-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)piperidin-4-yl]phenyl]methanamine
CID 166292036
N-([1,3]thiazolo[5,4-b]pyridin-2-ylmethyl)cyclopentanamine
CID 65336897
5-methoxy-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine
CID 11726648
2-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 17448522
2-[(4-methylpiperazin-1-yl)methyl]quinoxaline
CID 173270392
2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)butan-2-amine
CID 65335832
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 56809888
N-(1-benzylpiperidin-4-yl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084551

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine (CID 22065987) is 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine is [O-][n+]1ccccc1N1CCN(Cc2nc3cccnc3s2)CC1.
What is the InChIKey of 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is GXCLYTRLDRGLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-21-7-2-1-5-15(21)20-10-8-19(9-11-20)12-14-18-13-4-3-6-17-16(13)23-14/h1-7H,8-12H2.
What are the key properties of 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine?
2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 327.41 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-oxidopyridin-1-ium-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 22065987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).