N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H15N3OS2 — CID 902549

IUPACN-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C17H15N3OS2/c1-12-7-9-14(10-8-12)22-11-15-19-20-17(23-15)18-16(21)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,20,21)
InChIKeyFQNGKRIXVKPZSE-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.39
Rot. Bonds5

About N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 902549) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID902549
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC NameN-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C17H15N3OS2/c1-12-7-9-14(10-8-12)22-11-15-19-20-17(23-15)18-16(21)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,20,21)
InChIKeyFQNGKRIXVKPZSE-UHFFFAOYSA-N
XLogP4.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 821478
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
Bcr-abl Inhibitor II
CID 3320547
4-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44412060
N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 816787
3-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3669135
2-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1097674
N-(5-Benzyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 832881
2-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 878365
4-(difluoromethylsulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2444277
3-fluoro-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 3152692
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 902549) is N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FQNGKRIXVKPZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-12-7-9-14(10-8-12)22-11-15-19-20-17(23-15)18-16(21)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,20,21).
What are the key properties of N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 341.46 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 902549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).