N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide

C23H27N3O3S2 — CID 112841389

IUPACN-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide
SMILESCC(=O)NCc1ccc(-c2nc(NC(=O)CCCOCCc3ccccc3)sc2C)s1
InChIInChI=1S/C23H27N3O3S2/c1-16-22(20-11-10-19(31-20)15-24-17(2)27)26-23(30-16)25-21(28)9-6-13-29-14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11H,6,9,12-15H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyVWSRMZOXEKUEDB-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.79
Rot. Bonds11

About N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide (PubChem CID 112841389) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide.

Molecular Properties

Compound NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide
PubChem CID112841389
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide
SMILESCC(=O)NCc1ccc(-c2nc(NC(=O)CCCOCCc3ccccc3)sc2C)s1
InChIInChI=1S/C23H27N3O3S2/c1-16-22(20-11-10-19(31-20)15-24-17(2)27)26-23(30-16)25-21(28)9-6-13-29-14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11H,6,9,12-15H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyVWSRMZOXEKUEDB-UHFFFAOYSA-N
XLogP4.79
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-4-(2-phenylethoxy)butanamide?
The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide (CID 112841389) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide.
What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide?
The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide is CC(=O)NCc1ccc(-c2nc(NC(=O)CCCOCCc3ccccc3)sc2C)s1.
What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide?
The InChIKey is VWSRMZOXEKUEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-16-22(20-11-10-19(31-20)15-24-17(2)27)26-23(30-16)25-21(28)9-6-13-29-14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11H,6,9,12-15H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide?
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-4-(2-phenylethoxy)butanamide has a molecular weight of 457.62 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-(2-phenylethoxy)butanamide is sourced from PubChem (CID 112841389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).