N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide

C20H23ClFN3O2S — CID 71842068

IUPACN-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1csc(C2CCCN(C(=O)c3ccc(F)c(Cl)c3)C2)n1
InChIInChI=1S/C20H23ClFN3O2S/c1-12(2)18(26)23-9-15-11-28-19(24-15)14-4-3-7-25(10-14)20(27)13-5-6-17(22)16(21)8-13/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,23,26)
InChIKeyNGHLTZHNYGQJDX-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.23
Rot. Bonds5

About N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide

N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide (PubChem CID 71842068) has the molecular formula C20H23ClFN3O2S and a molecular weight of 423.94 g/mol. Its IUPAC name is N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
PubChem CID71842068
Molecular FormulaC20H23ClFN3O2S
Molecular Weight423.94 g/mol
Exact Mass423.12
IUPAC NameN-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1csc(C2CCCN(C(=O)c3ccc(F)c(Cl)c3)C2)n1
InChIInChI=1S/C20H23ClFN3O2S/c1-12(2)18(26)23-9-15-11-28-19(24-15)14-4-3-7-25(10-14)20(27)13-5-6-17(22)16(21)8-13/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,23,26)
InChIKeyNGHLTZHNYGQJDX-UHFFFAOYSA-N
XLogP4.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide (CID 71842068) is N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1csc(C2CCCN(C(=O)c3ccc(F)c(Cl)c3)C2)n1.
What is the InChIKey of N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
The InChIKey is NGHLTZHNYGQJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2S/c1-12(2)18(26)23-9-15-11-28-19(24-15)14-4-3-7-25(10-14)20(27)13-5-6-17(22)16(21)8-13/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3,(H,23,26).
What are the key properties of N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide?
N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide has a molecular weight of 423.94 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 71842068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).