N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide

C22H20BrN3O2S — CID 16615595

IUPACN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
SMILESCc1sc(NC(=O)CCC2Cc3ccccc3NC2=O)nc1-c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-13-20(14-6-9-17(23)10-7-14)26-22(29-13)25-19(27)11-8-16-12-15-4-2-3-5-18(15)24-21(16)28/h2-7,9-10,16H,8,11-12H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyAYHBHMLIMMYNNO-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.41
Rot. Bonds5

About N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide

N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide (PubChem CID 16615595) has the molecular formula C22H20BrN3O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
PubChem CID16615595
Molecular FormulaC22H20BrN3O2S
Molecular Weight470.39 g/mol
Exact Mass469.05
IUPAC NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
SMILESCc1sc(NC(=O)CCC2Cc3ccccc3NC2=O)nc1-c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O2S/c1-13-20(14-6-9-17(23)10-7-14)26-22(29-13)25-19(27)11-8-16-12-15-4-2-3-5-18(15)24-21(16)28/h2-7,9-10,16H,8,11-12H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyAYHBHMLIMMYNNO-UHFFFAOYSA-N
XLogP5.41
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
The IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide (CID 16615595) is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide is Cc1sc(NC(=O)CCC2Cc3ccccc3NC2=O)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
The InChIKey is AYHBHMLIMMYNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2S/c1-13-20(14-6-9-17(23)10-7-14)26-22(29-13)25-19(27)11-8-16-12-15-4-2-3-5-18(15)24-21(16)28/h2-7,9-10,16H,8,11-12H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide has a molecular weight of 470.39 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide is sourced from PubChem (CID 16615595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).