2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide

C15H20N6O4S2 — CID 3949258

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C15H20N6O4S2/c1-10-2-3-11(17-13(22)9-26-15-18-14(16)19-20-15)8-12(10)27(23,24)21-4-6-25-7-5-21/h2-3,8H,4-7,9H2,1H3,(H,17,22)(H3,16,18,19,20)
InChIKeyBJAHGXUJEBYUGW-UHFFFAOYSA-N
MW412.50 g/mol
LogP0.45
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 3949258) has the molecular formula C15H20N6O4S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID3949258
Molecular FormulaC15H20N6O4S2
Molecular Weight412.50 g/mol
Exact Mass412.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C15H20N6O4S2/c1-10-2-3-11(17-13(22)9-26-15-18-14(16)19-20-15)8-12(10)27(23,24)21-4-6-25-7-5-21/h2-3,8H,4-7,9H2,1H3,(H,17,22)(H3,16,18,19,20)
InChIKeyBJAHGXUJEBYUGW-UHFFFAOYSA-N
XLogP0.45
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 3876709
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4064862
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4145244
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4348659
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4399897
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
CID 4604972
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16297823
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 24982796
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3474412
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16294090
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16298591
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4347607

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 3949258) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is BJAHGXUJEBYUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4S2/c1-10-2-3-11(17-13(22)9-26-15-18-14(16)19-20-15)8-12(10)27(23,24)21-4-6-25-7-5-21/h2-3,8H,4-7,9H2,1H3,(H,17,22)(H3,16,18,19,20).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 412.50 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3949258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).