2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C25H23FN4O3S2 — CID 5178862

IUPAC2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3csc(C4CCN(C(=O)Cc5ccc(F)cc5)CC4)n3)nc12
InChIInChI=1S/C25H23FN4O3S2/c1-33-19-3-2-4-20-22(19)28-25(35-20)29-23(32)18-14-34-24(27-18)16-9-11-30(12-10-16)21(31)13-15-5-7-17(26)8-6-15/h2-8,14,16H,9-13H2,1H3,(H,28,29,32)
InChIKeyQLYLJYHAWYAEIR-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.10
Rot. Bonds6

About 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 5178862) has the molecular formula C25H23FN4O3S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID5178862
Molecular FormulaC25H23FN4O3S2
Molecular Weight510.62 g/mol
Exact Mass510.12
IUPAC Name2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3csc(C4CCN(C(=O)Cc5ccc(F)cc5)CC4)n3)nc12
InChIInChI=1S/C25H23FN4O3S2/c1-33-19-3-2-4-20-22(19)28-25(35-20)29-23(32)18-14-34-24(27-18)16-9-11-30(12-10-16)21(31)13-15-5-7-17(26)8-6-15/h2-8,14,16H,9-13H2,1H3,(H,28,29,32)
InChIKeyQLYLJYHAWYAEIR-UHFFFAOYSA-N
XLogP5.10
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3559119
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23820495
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3667430
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,3-thiazole-4-carboxamide
CID 23819840
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 23909850
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(2-methylpyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 23762695
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4989865
N-(2-ethylpyrazol-3-yl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23911402
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(8-hydroxyquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 3716474
ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate
CID 3687362
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 4999345
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3682249

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 5178862) is 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is COc1cccc2sc(NC(=O)c3csc(C4CCN(C(=O)Cc5ccc(F)cc5)CC4)n3)nc12.
What is the InChIKey of 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is QLYLJYHAWYAEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S2/c1-33-19-3-2-4-20-22(19)28-25(35-20)29-23(32)18-14-34-24(27-18)16-9-11-30(12-10-16)21(31)13-15-5-7-17(26)8-6-15/h2-8,14,16H,9-13H2,1H3,(H,28,29,32).
What are the key properties of 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5178862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).