2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide

C27H29ClFN3O3S — CID 3853997

IUPAC2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1CC(C)N(C)C(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C27H29ClFN3O3S/c1-17(15-19-7-4-5-10-23(19)35-3)31(2)26(33)22-16-36-25(30-22)18-11-13-32(14-12-18)27(34)24-20(28)8-6-9-21(24)29/h4-10,16-18H,11-15H2,1-3H3
InChIKeyUVKMEXGCMZHMOP-UHFFFAOYSA-N
MW530.07 g/mol
LogP5.67
Rot. Bonds7

About 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide

2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 3853997) has the molecular formula C27H29ClFN3O3S and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID3853997
Molecular FormulaC27H29ClFN3O3S
Molecular Weight530.07 g/mol
Exact Mass529.16
IUPAC Name2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1CC(C)N(C)C(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1
InChIInChI=1S/C27H29ClFN3O3S/c1-17(15-19-7-4-5-10-23(19)35-3)31(2)26(33)22-16-36-25(30-22)18-11-13-32(14-12-18)27(34)24-20(28)8-6-9-21(24)29/h4-10,16-18H,11-15H2,1-3H3
InChIKeyUVKMEXGCMZHMOP-UHFFFAOYSA-N
XLogP5.67
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
CID 3781453
propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 3864918
methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3338809
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
methyl 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 69297602
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 4992401
prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4236976
N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]-N,6-dimethylpyridine-2-carboxamide
CID 96567463
N-[1-(2-methoxyphenyl)propan-2-yl]-N,6-dimethylpyridine-2-carboxamide
CID 71994211

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide is COc1ccccc1CC(C)N(C)C(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1.
What is the InChIKey of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is UVKMEXGCMZHMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O3S/c1-17(15-19-7-4-5-10-23(19)35-3)31(2)26(33)22-16-36-25(30-22)18-11-13-32(14-12-18)27(34)24-20(28)8-6-9-21(24)29/h4-10,16-18H,11-15H2,1-3H3.
What are the key properties of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide?
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 530.07 g/mol, XLogP of 5.67, 7 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]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3853997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).