[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone

C28H29ClFN3O3S — CID 3781453

IUPAC[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccccc1C1CCN(C(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)CC1
InChIInChI=1S/C28H29ClFN3O3S/c1-36-24-8-3-2-5-20(24)18-9-13-32(14-10-18)27(34)23-17-37-26(31-23)19-11-15-33(16-12-19)28(35)25-21(29)6-4-7-22(25)30/h2-8,17-19H,9-16H2,1H3
InChIKeyWVVOMLJAEAPIII-UHFFFAOYSA-N
MW542.08 g/mol
LogP5.98
Rot. Bonds5

About [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone

[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone (PubChem CID 3781453) has the molecular formula C28H29ClFN3O3S and a molecular weight of 542.08 g/mol. Its IUPAC name is [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
PubChem CID3781453
Molecular FormulaC28H29ClFN3O3S
Molecular Weight542.08 g/mol
Exact Mass541.16
IUPAC Name[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccccc1C1CCN(C(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)CC1
InChIInChI=1S/C28H29ClFN3O3S/c1-36-24-8-3-2-5-20(24)18-9-13-32(14-10-18)27(34)23-17-37-26(31-23)19-11-15-33(16-12-19)28(35)25-21(29)6-4-7-22(25)30/h2-8,17-19H,9-16H2,1H3
InChIKeyWVVOMLJAEAPIII-UHFFFAOYSA-N
XLogP5.98
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3853997
methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3338809
1-benzofuran-2-yl-[4-[4-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3751575
propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 3864918
N'-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 3825262
N'-(benzenesulfonyl)-2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 5174273
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
CID 3491627
(2-chloro-6-fluorophenyl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110289794
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N'-(2-oxopiperidine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3781424
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 4987132
N-(3,4-difluorophenyl)-2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5174799

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone?
The IUPAC name of [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone (CID 3781453) is [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone is COc1ccccc1C1CCN(C(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)CC1.
What is the InChIKey of [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone?
The InChIKey is WVVOMLJAEAPIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O3S/c1-36-24-8-3-2-5-20(24)18-9-13-32(14-10-18)27(34)23-17-37-26(31-23)19-11-15-33(16-12-19)28(35)25-21(29)6-4-7-22(25)30/h2-8,17-19H,9-16H2,1H3.
What are the key properties of [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone?
[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone has a molecular weight of 542.08 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 3781453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).