N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide

C21H18N4O3S2 — CID 651911

IUPACN-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
SMILESCOc1cccc(-c2csc3nnc(SCC(=O)c4ccc(NC(C)=O)cc4)n23)c1
InChIInChI=1S/C21H18N4O3S2/c1-13(26)22-16-8-6-14(7-9-16)19(27)12-30-21-24-23-20-25(21)18(11-29-20)15-4-3-5-17(10-15)28-2/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyBVCIFDQVYLSSQK-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.40
Rot. Bonds7

About N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide

N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide (PubChem CID 651911) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
PubChem CID651911
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
SMILESCOc1cccc(-c2csc3nnc(SCC(=O)c4ccc(NC(C)=O)cc4)n23)c1
InChIInChI=1S/C21H18N4O3S2/c1-13(26)22-16-8-6-14(7-9-16)19(27)12-30-21-24-23-20-25(21)18(11-29-20)15-4-3-5-17(10-15)28-2/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyBVCIFDQVYLSSQK-UHFFFAOYSA-N
XLogP4.40
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-Acetylamino-phenyl)-2-[5-(2,5-dimethoxy-phenyl)-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645313
N-{4-[2-(5-Phenyl-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 647741
1-(3-Methoxyphenyl)-2-[[4-methyl-5-[[(4-phenyl-2-thiazolyl)amino]methyl]-1,2,4-triazol-3-yl]thio]ethanone
CID 652968
N-(3-methoxyphenyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281415
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1281418
N-(4-ethoxyphenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide
CID 1179262
4-(2,5-dioxopyrrolidin-1-yl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2329010
3-methoxy-N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]benzamide
CID 53377426
4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide
CID 2511556
2,6-difluoro-N-(1-(4-(3-methoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)benzamide
CID 25281974
Methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate
CID 982883
N-(4-methoxyphenyl)-2-((5-(p-tolyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide
CID 1179299

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide (CID 651911) is N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide is COc1cccc(-c2csc3nnc(SCC(=O)c4ccc(NC(C)=O)cc4)n23)c1.
What is the InChIKey of N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
The InChIKey is BVCIFDQVYLSSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-13(26)22-16-8-6-14(7-9-16)19(27)12-30-21-24-23-20-25(21)18(11-29-20)15-4-3-5-17(10-15)28-2/h3-11H,12H2,1-2H3,(H,22,26).
What are the key properties of N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(3-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 651911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).