2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C28H26N6O2S2 — CID 1130311

IUPAC2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C28H26N6O2S2/c1-19-8-10-21(11-9-19)29-16-25-32-33-28(34(25)22-12-14-23(36-2)15-13-22)38-18-26(35)31-27-30-24(17-37-27)20-6-4-3-5-7-20/h3-15,17,29H,16,18H2,1-2H3,(H,30,31,35)
InChIKeyKPTPNGXHQXSYLV-UHFFFAOYSA-N
MW542.69 g/mol
LogP6.05
Rot. Bonds10

About 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 1130311) has the molecular formula C28H26N6O2S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID1130311
Molecular FormulaC28H26N6O2S2
Molecular Weight542.69 g/mol
Exact Mass542.16
IUPAC Name2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C28H26N6O2S2/c1-19-8-10-21(11-9-19)29-16-25-32-33-28(34(25)22-12-14-23(36-2)15-13-22)38-18-26(35)31-27-30-24(17-37-27)20-6-4-3-5-7-20/h3-15,17,29H,16,18H2,1-2H3,(H,30,31,35)
InChIKeyKPTPNGXHQXSYLV-UHFFFAOYSA-N
XLogP6.05
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Gnf-1331
CID 4993304
2-[5-(2-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 654599
2-[5-Benzyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645970
N-(2-Methoxy-phenyl)-2-[4-phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647667
2-(5,5-Dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 651271
2-{5-[(4-Methoxy-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1136046
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-methoxy-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1156487
N-Cyclohexyl-2-{5-[2-(4-ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1165864
2-{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N,N-diethyl-acetamide
CID 1165874
[5-Benzylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylmethyl]-p-tolyl-amine
CID 1170366
[5-Benzylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylmethyl]-(4-methoxy-phenyl)-amine
CID 1170397
N-(3-methoxyphenyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281415

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 1130311) is 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is KPTPNGXHQXSYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S2/c1-19-8-10-21(11-9-19)29-16-25-32-33-28(34(25)22-12-14-23(36-2)15-13-22)38-18-26(35)31-27-30-24(17-37-27)20-6-4-3-5-7-20/h3-15,17,29H,16,18H2,1-2H3,(H,30,31,35).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 542.69 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1130311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).