2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C22H21N3O2S2 — CID 2158826

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESO=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H21N3O2S2/c26-20(24-22-23-18(13-29-22)16-7-2-1-3-8-16)14-28-15-21(27)25-12-6-10-17-9-4-5-11-19(17)25/h1-5,7-9,11,13H,6,10,12,14-15H2,(H,23,24,26)
InChIKeyGPVHHJXZSYWRHH-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.46
Rot. Bonds6

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 2158826) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID2158826
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESO=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H21N3O2S2/c26-20(24-22-23-18(13-29-22)16-7-2-1-3-8-16)14-28-15-21(27)25-12-6-10-17-9-4-5-11-19(17)25/h1-5,7-9,11,13H,6,10,12,14-15H2,(H,23,24,26)
InChIKeyGPVHHJXZSYWRHH-UHFFFAOYSA-N
XLogP4.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 2158826) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is O=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is GPVHHJXZSYWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c26-20(24-22-23-18(13-29-22)16-7-2-1-3-8-16)14-28-15-21(27)25-12-6-10-17-9-4-5-11-19(17)25/h1-5,7-9,11,13H,6,10,12,14-15H2,(H,23,24,26).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 423.56 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2158826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).