N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide

C30H27N3O2S — CID 52946159

IUPACN-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIInChI=1S/C30H27N3O2S/c34-27(16-13-22-9-5-2-6-10-22)32-20-23-12-15-26-25(19-23)24(14-11-21-7-3-1-4-8-21)28(29(35)33-26)30-31-17-18-36-30/h1-10,12,15,17-19H,11,13-14,16,20H2,(H,32,34)(H,33,35)
InChIKeyPFISNTYZWRKRES-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.69
Rot. Bonds9

About N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide

N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide (PubChem CID 52946159) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide
PubChem CID52946159
Molecular FormulaC30H27N3O2S
Molecular Weight493.63 g/mol
Exact Mass493.18
IUPAC NameN-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIInChI=1S/C30H27N3O2S/c34-27(16-13-22-9-5-2-6-10-22)32-20-23-12-15-26-25(19-23)24(14-11-21-7-3-1-4-8-21)28(29(35)33-26)30-31-17-18-36-30/h1-10,12,15,17-19H,11,13-14,16,20H2,(H,32,34)(H,33,35)
InChIKeyPFISNTYZWRKRES-UHFFFAOYSA-N
XLogP5.69
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide?
The IUPAC name of N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide (CID 52946159) is N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide?
The canonical SMILES for N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1.
What is the InChIKey of N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide?
The InChIKey is PFISNTYZWRKRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S/c34-27(16-13-22-9-5-2-6-10-22)32-20-23-12-15-26-25(19-23)24(14-11-21-7-3-1-4-8-21)28(29(35)33-26)30-31-17-18-36-30/h1-10,12,15,17-19H,11,13-14,16,20H2,(H,32,34)(H,33,35).
What are the key properties of N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide?
N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide has a molecular weight of 493.63 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-oxo-4-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1H-quinolin-6-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 52946159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).