4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole

C22H29N5OS — CID 155976206

IUPAC4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/C22H29N5OS/c1-19-18-29-22(24-19)27-11-7-20(8-12-27)28-17-5-4-10-25-13-15-26(16-14-25)21-6-2-3-9-23-21/h2-3,6,9,18,20H,7-8,10-17H2,1H3
InChIKeyDERLLPZWAYJTFI-UHFFFAOYSA-N
MW411.58 g/mol
LogP2.66
Rot. Bonds5

About 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole

4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole (PubChem CID 155976206) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole
PubChem CID155976206
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/C22H29N5OS/c1-19-18-29-22(24-19)27-11-7-20(8-12-27)28-17-5-4-10-25-13-15-26(16-14-25)21-6-2-3-9-23-21/h2-3,6,9,18,20H,7-8,10-17H2,1H3
InChIKeyDERLLPZWAYJTFI-UHFFFAOYSA-N
XLogP2.66
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole with MolForge

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Related Compounds

3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 155981598
4-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 155976485
2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
CID 154853728
4-methyl-2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazole
CID 70955018
4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 155976322
2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline
CID 154830028
3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 146074633
2-[4-(2-methoxyethoxy)piperidin-1-yl]pyridine
CID 133448541
1-[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethanone
CID 64544015
2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile
CID 154575635
4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole
CID 31981427
2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile
CID 154830062

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole (CID 155976206) is 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole is Cc1csc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)n1.
What is the InChIKey of 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole?
The InChIKey is DERLLPZWAYJTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-19-18-29-22(24-19)27-11-7-20(8-12-27)28-17-5-4-10-25-13-15-26(16-14-25)21-6-2-3-9-23-21/h2-3,6,9,18,20H,7-8,10-17H2,1H3.
What are the key properties of 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole?
4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole has a molecular weight of 411.58 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 155976206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).