1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone

C31H32N6O2S — CID 3859388

IUPAC1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1)N1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C31H32N6O2S/c38-30(37-19-24-7-3-5-22-6-4-8-25(20-37)28(22)24)26-21-40-29(33-26)23-10-13-35(14-11-23)31(39)36-17-15-34(16-18-36)27-9-1-2-12-32-27/h1-9,12,21,23H,10-11,13-20H2
InChIKeyOHFNTBRFFZQJOB-UHFFFAOYSA-N
MW552.70 g/mol
LogP4.97
Rot. Bonds3

About 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone

1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 3859388) has the molecular formula C31H32N6O2S and a molecular weight of 552.70 g/mol. Its IUPAC name is 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
PubChem CID3859388
Molecular FormulaC31H32N6O2S
Molecular Weight552.70 g/mol
Exact Mass552.23
IUPAC Name1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1)N1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C31H32N6O2S/c38-30(37-19-24-7-3-5-22-6-4-8-25(20-37)28(22)24)26-21-40-29(33-26)23-10-13-35(14-11-23)31(39)36-17-15-34(16-18-36)27-9-1-2-12-32-27/h1-9,12,21,23H,10-11,13-20H2
InChIKeyOHFNTBRFFZQJOB-UHFFFAOYSA-N
XLogP4.97
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 3814800
N'-(pyridine-2-carbonyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3858168
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3483843
[4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 5020119
3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one
CID 3825039
N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3394297
N-(2-methoxy-6-methylphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3724442
N-(2-phenylpyrazol-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23822716
tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate
CID 3489038
2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3802383
methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate
CID 3802104
N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3743422

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone (CID 3859388) is 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone is O=C(c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1)N1Cc2cccc3cccc(c23)C1.
What is the InChIKey of 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is OHFNTBRFFZQJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S/c38-30(37-19-24-7-3-5-22-6-4-8-25(20-37)28(22)24)26-21-40-29(33-26)23-10-13-35(14-11-23)31(39)36-17-15-34(16-18-36)27-9-1-2-12-32-27/h1-9,12,21,23H,10-11,13-20H2.
What are the key properties of 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone?
1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 552.70 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3859388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).