N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide

C21H19N3OS — CID 11588570

IUPACN-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)NN=C(c2cccc3ccccc23)S1
InChIInChI=1S/C21H19N3OS/c1-21(20(25)22-14-15-8-3-2-4-9-15)24-23-19(26-21)18-13-7-11-16-10-5-6-12-17(16)18/h2-13,24H,14H2,1H3,(H,22,25)
InChIKeyIHDLAFINOQQPRD-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.87
Rot. Bonds4

About N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide

N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide (PubChem CID 11588570) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide
PubChem CID11588570
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC NameN-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide
SMILESCC1(C(=O)NCc2ccccc2)NN=C(c2cccc3ccccc23)S1
InChIInChI=1S/C21H19N3OS/c1-21(20(25)22-14-15-8-3-2-4-9-15)24-23-19(26-21)18-13-7-11-16-10-5-6-12-17(16)18/h2-13,24H,14H2,1H3,(H,22,25)
InChIKeyIHDLAFINOQQPRD-UHFFFAOYSA-N
XLogP3.87
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide (CID 11588570) is N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide is CC1(C(=O)NCc2ccccc2)NN=C(c2cccc3ccccc23)S1.
What is the InChIKey of N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IHDLAFINOQQPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-21(20(25)22-14-15-8-3-2-4-9-15)24-23-19(26-21)18-13-7-11-16-10-5-6-12-17(16)18/h2-13,24H,14H2,1H3,(H,22,25).
What are the key properties of N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-5-naphthalen-1-yl-3H-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 11588570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).