4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide

C21H18N4OS — CID 510297

IUPAC4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(NCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C21H18N4OS/c1-14-9-11-16(12-10-14)19(26)23-21-25-24-20(27-21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H,22,24)(H,23,25,26)
InChIKeyZZPBZBWAVBAVGT-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.86
Rot. Bonds5

About 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide

4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 510297) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID510297
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(NCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C21H18N4OS/c1-14-9-11-16(12-10-14)19(26)23-21-25-24-20(27-21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H,22,24)(H,23,25,26)
InChIKeyZZPBZBWAVBAVGT-UHFFFAOYSA-N
XLogP4.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 510297) is 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(NCc3cccc4ccccc34)s2)cc1.
What is the InChIKey of 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZZPBZBWAVBAVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-14-9-11-16(12-10-14)19(26)23-21-25-24-20(27-21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H,22,24)(H,23,25,26).
What are the key properties of 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 374.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 510297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).