2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

C18H20N6O2S2 — CID 42051860

IUPAC2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3cccs3)n2N)cc1
InChIInChI=1S/C18H20N6O2S2/c1-12-5-7-13(8-6-12)20-15(25)10-23(2)16(26)11-28-18-22-21-17(24(18)19)14-4-3-9-27-14/h3-9H,10-11,19H2,1-2H3,(H,20,25)
InChIKeyVMUTWTGSDDUHIF-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.22
Rot. Bonds7

About 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 42051860) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID42051860
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC Name2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3cccs3)n2N)cc1
InChIInChI=1S/C18H20N6O2S2/c1-12-5-7-13(8-6-12)20-15(25)10-23(2)16(26)11-28-18-22-21-17(24(18)19)14-4-3-9-27-14/h3-9H,10-11,19H2,1-2H3,(H,20,25)
InChIKeyVMUTWTGSDDUHIF-UHFFFAOYSA-N
XLogP2.22
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 7846383
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7295360
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7300168
2-[methyl-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
CID 2615623
2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 112781972
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2111208
2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8723217
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4233598
2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 112784153
2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 55535169
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 46661707
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7272564

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 42051860) is 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3cccs3)n2N)cc1.
What is the InChIKey of 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is VMUTWTGSDDUHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-12-5-7-13(8-6-12)20-15(25)10-23(2)16(26)11-28-18-22-21-17(24(18)19)14-4-3-9-27-14/h3-9H,10-11,19H2,1-2H3,(H,20,25).
What are the key properties of 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 416.53 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 42051860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).