N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide

C21H16ClN3OS — CID 23644831

IUPACN-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccnc2ccccc12
InChIInChI=1S/C21H16ClN3OS/c22-15-6-8-16(9-7-15)25-21(26)20-19(24-13-27-20)10-5-14-11-12-23-18-4-2-1-3-17(14)18/h1-4,6-9,11-13H,5,10H2,(H,25,26)
InChIKeyCLKJOWKUOMKGSN-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.38
Rot. Bonds5

About N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide

N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 23644831) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide
PubChem CID23644831
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC NameN-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccnc2ccccc12
InChIInChI=1S/C21H16ClN3OS/c22-15-6-8-16(9-7-15)25-21(26)20-19(24-13-27-20)10-5-14-11-12-23-18-4-2-1-3-17(14)18/h1-4,6-9,11-13H,5,10H2,(H,25,26)
InChIKeyCLKJOWKUOMKGSN-UHFFFAOYSA-N
XLogP5.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide (CID 23644831) is N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1ccnc2ccccc12.
What is the InChIKey of N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is CLKJOWKUOMKGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c22-15-6-8-16(9-7-15)25-21(26)20-19(24-13-27-20)10-5-14-11-12-23-18-4-2-1-3-17(14)18/h1-4,6-9,11-13H,5,10H2,(H,25,26).
What are the key properties of N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide?
N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(2-quinolin-4-ylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23644831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).