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

C18H27N7O4S2 — CID 4604972

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C18H27N7O4S2/c1-3-24(4-2)15-6-5-13(31(27,28)25-7-9-29-10-8-25)11-14(15)20-16(26)12-30-18-21-17(19)22-23-18/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,20,26)(H3,19,21,22,23)
InChIKeySIUXLVOFORWKKN-UHFFFAOYSA-N
MW469.59 g/mol
LogP0.98
Rot. Bonds9

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide (PubChem CID 4604972) has the molecular formula C18H27N7O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
PubChem CID4604972
Molecular FormulaC18H27N7O4S2
Molecular Weight469.59 g/mol
Exact Mass469.16
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C18H27N7O4S2/c1-3-24(4-2)15-6-5-13(31(27,28)25-7-9-29-10-8-25)11-14(15)20-16(26)12-30-18-21-17(19)22-23-18/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,20,26)(H3,19,21,22,23)
InChIKeySIUXLVOFORWKKN-UHFFFAOYSA-N
XLogP0.98
TPSA146.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2336442
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
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 4965092
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3474412
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
CID 24981842
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3949258
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 4662068
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 4840510
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4845111
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 16291637

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide (CID 4604972) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide is CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide?
The InChIKey is SIUXLVOFORWKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O4S2/c1-3-24(4-2)15-6-5-13(31(27,28)25-7-9-29-10-8-25)11-14(15)20-16(26)12-30-18-21-17(19)22-23-18/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,20,26)(H3,19,21,22,23).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide is sourced from PubChem (CID 4604972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).