N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

C22H28N4O3S2 — CID 46271960

IUPACN-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C22H28N4O3S2/c1-3-26(18-6-4-5-14(2)7-18)31(28,29)21-25-24-20(30-21)23-19(27)22-11-15-8-16(12-22)10-17(9-15)13-22/h4-7,15-17H,3,8-13H2,1-2H3,(H,23,24,27)
InChIKeyBTOUHZDHGPICAB-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.22
Rot. Bonds6

About N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide

N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (PubChem CID 46271960) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
PubChem CID46271960
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC NameN-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C22H28N4O3S2/c1-3-26(18-6-4-5-14(2)7-18)31(28,29)21-25-24-20(30-21)23-19(27)22-11-15-8-16(12-22)10-17(9-15)13-22/h4-7,15-17H,3,8-13H2,1-2H3,(H,23,24,27)
InChIKeyBTOUHZDHGPICAB-UHFFFAOYSA-N
XLogP4.22
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide (CID 46271960) is N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is BTOUHZDHGPICAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-3-26(18-6-4-5-14(2)7-18)31(28,29)21-25-24-20(30-21)23-19(27)22-11-15-8-16(12-22)10-17(9-15)13-22/h4-7,15-17H,3,8-13H2,1-2H3,(H,23,24,27).
What are the key properties of N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide?
N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 460.63 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 46271960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).