N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide

C18H17N3O2S3 — CID 100770222

IUPACN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
SMILESCSc1nnc(NC(=O)c2ccc(OCCSc3ccccc3)cc2)s1
InChIInChI=1S/C18H17N3O2S3/c1-24-18-21-20-17(26-18)19-16(22)13-7-9-14(10-8-13)23-11-12-25-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,20,22)
InChIKeyJGFRJADNWHULQU-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.68
Rot. Bonds8

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 100770222) has the molecular formula C18H17N3O2S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID100770222
Molecular FormulaC18H17N3O2S3
Molecular Weight403.55 g/mol
Exact Mass403.05
IUPAC NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
SMILESCSc1nnc(NC(=O)c2ccc(OCCSc3ccccc3)cc2)s1
InChIInChI=1S/C18H17N3O2S3/c1-24-18-21-20-17(26-18)19-16(22)13-7-9-14(10-8-13)23-11-12-25-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,20,22)
InChIKeyJGFRJADNWHULQU-UHFFFAOYSA-N
XLogP4.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100582559
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 26175377
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)naphthalene-2-carboxamide
CID 7092391
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
N-(4-acetamidophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635830
N-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479
4-fluoro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4639958
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide
CID 2090708
N-(2,6-diethylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635770
2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid
CID 16896678
4-butoxy-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4602505

Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide (CID 100770222) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide is CSc1nnc(NC(=O)c2ccc(OCCSc3ccccc3)cc2)s1.
What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is JGFRJADNWHULQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S3/c1-24-18-21-20-17(26-18)19-16(22)13-7-9-14(10-8-13)23-11-12-25-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,20,22).
What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide?
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 403.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 100770222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).