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

C23H23N3O3S2 — CID 3400593

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCCc4ccccc43)n2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-29-18-10-8-16(9-11-18)19-13-31-23(24-19)25-21(27)14-30-15-22(28)26-12-4-6-17-5-2-3-7-20(17)26/h2-3,5,7-11,13H,4,6,12,14-15H2,1H3,(H,24,25,27)
InChIKeyXOBHEAAMCHQAQQ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.47
Rot. Bonds7

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

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 3400593) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID3400593
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCCc4ccccc43)n2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-29-18-10-8-16(9-11-18)19-13-31-23(24-19)25-21(27)14-30-15-22(28)26-12-4-6-17-5-2-3-7-20(17)26/h2-3,5,7-11,13H,4,6,12,14-15H2,1H3,(H,24,25,27)
InChIKeyXOBHEAAMCHQAQQ-UHFFFAOYSA-N
XLogP4.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 3400593) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is COc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCCc4ccccc43)n2)cc1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is XOBHEAAMCHQAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-29-18-10-8-16(9-11-18)19-13-31-23(24-19)25-21(27)14-30-15-22(28)26-12-4-6-17-5-2-3-7-20(17)26/h2-3,5,7-11,13H,4,6,12,14-15H2,1H3,(H,24,25,27).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3400593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).