N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide

C20H17ClN4O3S — CID 10002705

IUPACN-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide
SMILESCOc1ccc([C@H]2Sc3nnc(-c4ccccc4Cl)n3C(=O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C20H17ClN4O3S/c1-11(26)22-16-17(12-7-9-13(28-2)10-8-12)29-20-24-23-18(25(20)19(16)27)14-5-3-4-6-15(14)21/h3-10,16-17H,1-2H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyJGIIXLKJSRVCFF-DLBZAZTESA-N
MW428.90 g/mol
LogP3.60
Rot. Bonds4

About N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide

N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide (PubChem CID 10002705) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide
PubChem CID10002705
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC NameN-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide
SMILESCOc1ccc([C@H]2Sc3nnc(-c4ccccc4Cl)n3C(=O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C20H17ClN4O3S/c1-11(26)22-16-17(12-7-9-13(28-2)10-8-12)29-20-24-23-18(25(20)19(16)27)14-5-3-4-6-15(14)21/h3-10,16-17H,1-2H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyJGIIXLKJSRVCFF-DLBZAZTESA-N
XLogP3.60
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide with MolForge

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Related Compounds

N-[3-(3-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]benzamide
CID 10576642
N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
CID 10624666
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2403269
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2609585
(2S)-N-carbamoyl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40812490
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 26916451
N-[(6S,7R)-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
CID 12007599
1-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4012879
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2043134
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 112775288
N-[(3S,4R)-1-(3-chloro-2-pyridinyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70740835
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032

Frequently Asked Questions

What is the IUPAC name of N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide?
The IUPAC name of N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide (CID 10002705) is N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide.
What is the SMILES notation for N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide?
The canonical SMILES for N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide is COc1ccc([C@H]2Sc3nnc(-c4ccccc4Cl)n3C(=O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide?
The InChIKey is JGIIXLKJSRVCFF-DLBZAZTESA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-11(26)22-16-17(12-7-9-13(28-2)10-8-12)29-20-24-23-18(25(20)19(16)27)14-5-3-4-6-15(14)21/h3-10,16-17H,1-2H3,(H,22,26)/t16-,17+/m0/s1.
What are the key properties of N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide?
N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide has a molecular weight of 428.90 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide is sourced from PubChem (CID 10002705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).