5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C24H24N4OS — CID 37227091

IUPAC5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN(C)Cc3ccc4ccccc4c3)s2)cc1
InChIInChI=1S/C24H24N4OS/c1-17-7-9-18(10-8-17)14-25-23(29)24-27-26-22(30-24)16-28(2)15-19-11-12-20-5-3-4-6-21(20)13-19/h3-13H,14-16H2,1-2H3,(H,25,29)
InChIKeyHUPFYYHKIBLENS-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.56
Rot. Bonds7

About 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 37227091) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID37227091
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN(C)Cc3ccc4ccccc4c3)s2)cc1
InChIInChI=1S/C24H24N4OS/c1-17-7-9-18(10-8-17)14-25-23(29)24-27-26-22(30-24)16-28(2)15-19-11-12-20-5-3-4-6-21(20)13-19/h3-13H,14-16H2,1-2H3,(H,25,29)
InChIKeyHUPFYYHKIBLENS-UHFFFAOYSA-N
XLogP4.56
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 37227091) is 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CN(C)Cc3ccc4ccccc4c3)s2)cc1.
What is the InChIKey of 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HUPFYYHKIBLENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-17-7-9-18(10-8-17)14-25-23(29)24-27-26-22(30-24)16-28(2)15-19-11-12-20-5-3-4-6-21(20)13-19/h3-13H,14-16H2,1-2H3,(H,25,29).
What are the key properties of 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 37227091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).