N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C23H18FN5O2S2 — CID 1172084

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1
InChIInChI=1S/C23H18FN5O2S2/c1-13-9-15-5-8-17(31-2)10-19(15)29-21(13)27-28-23(29)33-12-20(30)26-22-25-18(11-32-22)14-3-6-16(24)7-4-14/h3-11H,12H2,1-2H3,(H,25,26,30)
InChIKeyNQAXYXKWUOWLNN-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.19
Rot. Bonds6

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 1172084) has the molecular formula C23H18FN5O2S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID1172084
Molecular FormulaC23H18FN5O2S2
Molecular Weight479.56 g/mol
Exact Mass479.09
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1
InChIInChI=1S/C23H18FN5O2S2/c1-13-9-15-5-8-17(31-2)10-19(15)29-21(13)27-28-23(29)33-12-20(30)26-22-25-18(11-32-22)14-3-6-16(24)7-4-14/h3-11H,12H2,1-2H3,(H,25,26,30)
InChIKeyNQAXYXKWUOWLNN-UHFFFAOYSA-N
XLogP5.19
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 1172084) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is NQAXYXKWUOWLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2S2/c1-13-9-15-5-8-17(31-2)10-19(15)29-21(13)27-28-23(29)33-12-20(30)26-22-25-18(11-32-22)14-3-6-16(24)7-4-14/h3-11H,12H2,1-2H3,(H,25,26,30).
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 479.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 1172084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).