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

C24H22ClFN4O3S — CID 3794861

IUPACN-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1cc(Cl)ccc1NC(=O)c1csc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H22ClFN4O3S/c25-16-3-6-19(18(12-16)22(27)32)28-23(33)20-13-34-24(29-20)15-7-9-30(10-8-15)21(31)11-14-1-4-17(26)5-2-14/h1-6,12-13,15H,7-11H2,(H2,27,32)(H,28,33)
InChIKeyUQRJRPGBCVOBIS-UHFFFAOYSA-N
MW500.98 g/mol
LogP4.24
Rot. Bonds6

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

N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3794861) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3794861
Molecular FormulaC24H22ClFN4O3S
Molecular Weight500.98 g/mol
Exact Mass500.11
IUPAC NameN-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1cc(Cl)ccc1NC(=O)c1csc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C24H22ClFN4O3S/c25-16-3-6-19(18(12-16)22(27)32)28-23(33)20-13-34-24(29-20)15-7-9-30(10-8-15)21(31)11-14-1-4-17(26)5-2-14/h1-6,12-13,15H,7-11H2,(H2,27,32)(H,28,33)
InChIKeyUQRJRPGBCVOBIS-UHFFFAOYSA-N
XLogP4.24
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3794861) is N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is NC(=O)c1cc(Cl)ccc1NC(=O)c1csc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UQRJRPGBCVOBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c25-16-3-6-19(18(12-16)22(27)32)28-23(33)20-13-34-24(29-20)15-7-9-30(10-8-15)21(31)11-14-1-4-17(26)5-2-14/h1-6,12-13,15H,7-11H2,(H2,27,32)(H,28,33).
What are the key properties of N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 500.98 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-4-chlorophenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3794861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).