4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole

C25H22IN3S — CID 56935257

IUPAC4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole
SMILESIc1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIInChI=1S/C25H22IN3S/c26-21-8-6-18(7-9-21)24(23-5-1-3-20-4-2-12-27-25(20)23)19-10-13-29(14-11-19)15-22-16-30-17-28-22/h1-9,12,16-17H,10-11,13-15H2
InChIKeyNRGJCXRXTORYLX-UHFFFAOYSA-N
MW523.44 g/mol
LogP6.39
Rot. Bonds4

About 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole

4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 56935257) has the molecular formula C25H22IN3S and a molecular weight of 523.44 g/mol. Its IUPAC name is 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID56935257
Molecular FormulaC25H22IN3S
Molecular Weight523.44 g/mol
Exact Mass523.06
IUPAC Name4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole
SMILESIc1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIInChI=1S/C25H22IN3S/c26-21-8-6-18(7-9-21)24(23-5-1-3-20-4-2-12-27-25(20)23)19-10-13-29(14-11-19)15-22-16-30-17-28-22/h1-9,12,16-17H,10-11,13-15H2
InChIKeyNRGJCXRXTORYLX-UHFFFAOYSA-N
XLogP6.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzoyl]amino]ethyl hydrogen sulfate
CID 156613967
N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid
CID 56935387
N,N-diethyl-4-[[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
CID 10117292
4-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-1,3-thiazole
CID 126834123
[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 55536453
2,3-diethyl-4-[[1-(furan-2-ylmethyl)piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
CID 174392917
4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
4-[[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 136537455
2-(4-iodophenyl)-1-quinolin-8-ylethanone
CID 105103153
3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
CID 146143211
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370
(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55691428

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole (CID 56935257) is 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole is Ic1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1.
What is the InChIKey of 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is NRGJCXRXTORYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22IN3S/c26-21-8-6-18(7-9-21)24(23-5-1-3-20-4-2-12-27-25(20)23)19-10-13-29(14-11-19)15-22-16-30-17-28-22/h1-9,12,16-17H,10-11,13-15H2.
What are the key properties of 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 523.44 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-iodophenyl)-quinolin-8-ylmethylidene]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 56935257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).