2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide

C22H28N4OS — CID 70935143

IUPAC2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide
SMILESCCCNC(=O)N1N=C(c2cccc(C)c2)SC1(CCCN)c1ccccc1
InChIInChI=1S/C22H28N4OS/c1-3-15-24-21(27)26-22(13-8-14-23,19-11-5-4-6-12-19)28-20(25-26)18-10-7-9-17(2)16-18/h4-7,9-12,16H,3,8,13-15,23H2,1-2H3,(H,24,27)
InChIKeyOXBABLVDBIEULL-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.42
Rot. Bonds7

About 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide

2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 70935143) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID70935143
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide
SMILESCCCNC(=O)N1N=C(c2cccc(C)c2)SC1(CCCN)c1ccccc1
InChIInChI=1S/C22H28N4OS/c1-3-15-24-21(27)26-22(13-8-14-23,19-11-5-4-6-12-19)28-20(25-26)18-10-7-9-17(2)16-18/h4-7,9-12,16H,3,8,13-15,23H2,1-2H3,(H,24,27)
InChIKeyOXBABLVDBIEULL-UHFFFAOYSA-N
XLogP4.42
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide (CID 70935143) is 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide is CCCNC(=O)N1N=C(c2cccc(C)c2)SC1(CCCN)c1ccccc1.
What is the InChIKey of 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is OXBABLVDBIEULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-3-15-24-21(27)26-22(13-8-14-23,19-11-5-4-6-12-19)28-20(25-26)18-10-7-9-17(2)16-18/h4-7,9-12,16H,3,8,13-15,23H2,1-2H3,(H,24,27).
What are the key properties of 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide?
2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-5-(3-methylphenyl)-2-phenyl-N-propyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 70935143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).