N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide

C20H18FN3O3S — CID 18567955

IUPACN-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(CC(=O)NCc3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C20H18FN3O3S/c1-27-17-8-4-14(5-9-17)19(26)24-20-23-16(12-28-20)10-18(25)22-11-13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyBWICARRKMRNSMK-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.40
Rot. Bonds7

About N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide

N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide (PubChem CID 18567955) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
PubChem CID18567955
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC NameN-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(CC(=O)NCc3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C20H18FN3O3S/c1-27-17-8-4-14(5-9-17)19(26)24-20-23-16(12-28-20)10-18(25)22-11-13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyBWICARRKMRNSMK-UHFFFAOYSA-N
XLogP3.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide (CID 18567955) is N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc(CC(=O)NCc3ccc(F)cc3)cs2)cc1.
What is the InChIKey of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide?
The InChIKey is BWICARRKMRNSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-27-17-8-4-14(5-9-17)19(26)24-20-23-16(12-28-20)10-18(25)22-11-13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide?
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide has a molecular weight of 399.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 18567955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).