N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide

C23H21FN4O3S2 — CID 30874594

IUPACN-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
SMILESCC(=O)NCc1ccc(-c2nc(NC(=O)CCc3ncc(-c4ccc(F)cc4)o3)sc2C)s1
InChIInChI=1S/C23H21FN4O3S2/c1-13-22(19-8-7-17(33-19)11-25-14(2)29)28-23(32-13)27-20(30)9-10-21-26-12-18(31-21)15-3-5-16(24)6-4-15/h3-8,12H,9-11H2,1-2H3,(H,25,29)(H,27,28,30)
InChIKeyBJXISSNJNCBKDE-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.18
Rot. Bonds8

About N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 30874594) has the molecular formula C23H21FN4O3S2 and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
PubChem CID30874594
Molecular FormulaC23H21FN4O3S2
Molecular Weight484.58 g/mol
Exact Mass484.10
IUPAC NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
SMILESCC(=O)NCc1ccc(-c2nc(NC(=O)CCc3ncc(-c4ccc(F)cc4)o3)sc2C)s1
InChIInChI=1S/C23H21FN4O3S2/c1-13-22(19-8-7-17(33-19)11-25-14(2)29)28-23(32-13)27-20(30)9-10-21-26-12-18(31-21)15-3-5-16(24)6-4-15/h3-8,12H,9-11H2,1-2H3,(H,25,29)(H,27,28,30)
InChIKeyBJXISSNJNCBKDE-UHFFFAOYSA-N
XLogP5.18
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide (CID 30874594) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide is CC(=O)NCc1ccc(-c2nc(NC(=O)CCc3ncc(-c4ccc(F)cc4)o3)sc2C)s1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide?
The InChIKey is BJXISSNJNCBKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S2/c1-13-22(19-8-7-17(33-19)11-25-14(2)29)28-23(32-13)27-20(30)9-10-21-26-12-18(31-21)15-3-5-16(24)6-4-15/h3-8,12H,9-11H2,1-2H3,(H,25,29)(H,27,28,30).
What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide?
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 484.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 30874594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).