N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide

C21H29N7O2S4 — CID 54046765

IUPACN'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide
SMILESCc1ccc(S(=O)(=O)C/C(=N/CCSCc2nnc(N)s2)NCCSCc2nc[nH]c2C)cc1
InChIInChI=1S/C21H29N7O2S4/c1-15-3-5-17(6-4-15)34(29,30)13-19(23-7-9-31-11-18-16(2)25-14-26-18)24-8-10-32-12-20-27-28-21(22)33-20/h3-6,14H,7-13H2,1-2H3,(H2,22,28)(H,23,24)(H,25,26)
InChIKeyLQCVKJCQGRKIFG-UHFFFAOYSA-N
MW539.78 g/mol
LogP3.09
Rot. Bonds13

About N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide

N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide (PubChem CID 54046765) has the molecular formula C21H29N7O2S4 and a molecular weight of 539.78 g/mol. Its IUPAC name is N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide.

Molecular Properties

Compound NameN'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide
PubChem CID54046765
Molecular FormulaC21H29N7O2S4
Molecular Weight539.78 g/mol
Exact Mass539.13
IUPAC NameN'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide
SMILESCc1ccc(S(=O)(=O)C/C(=N/CCSCc2nnc(N)s2)NCCSCc2nc[nH]c2C)cc1
InChIInChI=1S/C21H29N7O2S4/c1-15-3-5-17(6-4-15)34(29,30)13-19(23-7-9-31-11-18-16(2)25-14-26-18)24-8-10-32-12-20-27-28-21(22)33-20/h3-6,14H,7-13H2,1-2H3,(H2,22,28)(H,23,24)(H,25,26)
InChIKeyLQCVKJCQGRKIFG-UHFFFAOYSA-N
XLogP3.09
TPSA139.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.78
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide?
The IUPAC name of N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide (CID 54046765) is N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide.
What is the SMILES notation for N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide?
The canonical SMILES for N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide is Cc1ccc(S(=O)(=O)C/C(=N/CCSCc2nnc(N)s2)NCCSCc2nc[nH]c2C)cc1.
What is the InChIKey of N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide?
The InChIKey is LQCVKJCQGRKIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S4/c1-15-3-5-17(6-4-15)34(29,30)13-19(23-7-9-31-11-18-16(2)25-14-26-18)24-8-10-32-12-20-27-28-21(22)33-20/h3-6,14H,7-13H2,1-2H3,(H2,22,28)(H,23,24)(H,25,26).
What are the key properties of N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide?
N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide has a molecular weight of 539.78 g/mol, XLogP of 3.09, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide is sourced from PubChem (CID 54046765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).