N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

C21H20FN3O4S — CID 18568057

IUPACN-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCc3ccc(F)cc3)cs2)c1
InChIInChI=1S/C21H20FN3O4S/c1-28-17-7-14(8-18(10-17)29-2)20(27)25-21-24-16(12-30-21)9-19(26)23-11-13-3-5-15(22)6-4-13/h3-8,10,12H,9,11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyGJEOHDCSGXZKES-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.41
Rot. Bonds8

About N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide (PubChem CID 18568057) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
PubChem CID18568057
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC NameN-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCc3ccc(F)cc3)cs2)c1
InChIInChI=1S/C21H20FN3O4S/c1-28-17-7-14(8-18(10-17)29-2)20(27)25-21-24-16(12-30-21)9-19(26)23-11-13-3-5-15(22)6-4-13/h3-8,10,12H,9,11H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyGJEOHDCSGXZKES-UHFFFAOYSA-N
XLogP3.41
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-3,5-dimethoxybenzamide?
The IUPAC name of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide (CID 18568057) is N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)NCc3ccc(F)cc3)cs2)c1.
What is the InChIKey of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is GJEOHDCSGXZKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-28-17-7-14(8-18(10-17)29-2)20(27)25-21-24-16(12-30-21)9-19(26)23-11-13-3-5-15(22)6-4-13/h3-8,10,12H,9,11H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide?
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 429.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3,5-dimethoxybenzamide is sourced from PubChem (CID 18568057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).