N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

C23H22N2O2S — CID 90429527

IUPACN-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(OCc3cncs3)cc2)cc1
InChIInChI=1S/C23H22N2O2S/c1-17(25-18(2)26)13-21-7-5-19(6-8-21)3-4-20-9-11-22(12-10-20)27-15-23-14-24-16-28-23/h5-12,14,16-17H,13,15H2,1-2H3,(H,25,26)
InChIKeyCBVJQPWEHAXVQG-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.19
Rot. Bonds6

About N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 90429527) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID90429527
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC NameN-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(OCc3cncs3)cc2)cc1
InChIInChI=1S/C23H22N2O2S/c1-17(25-18(2)26)13-21-7-5-19(6-8-21)3-4-20-9-11-22(12-10-20)27-15-23-14-24-16-28-23/h5-12,14,16-17H,13,15H2,1-2H3,(H,25,26)
InChIKeyCBVJQPWEHAXVQG-UHFFFAOYSA-N
XLogP4.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (CID 90429527) is N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccc(OCc3cncs3)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is CBVJQPWEHAXVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-17(25-18(2)26)13-21-7-5-19(6-8-21)3-4-20-9-11-22(12-10-20)27-15-23-14-24-16-28-23/h5-12,14,16-17H,13,15H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[4-(1,3-thiazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90429527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).