4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide

C19H20N4O2S2 — CID 7965312

IUPAC4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESCOCCNc1nnc(SCc2ccc(C(=O)Nc3ccccc3)cc2)s1
InChIInChI=1S/C19H20N4O2S2/c1-25-12-11-20-18-22-23-19(27-18)26-13-14-7-9-15(10-8-14)17(24)21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,20,22)(H,21,24)
InChIKeyQBGUGELLSMWFEM-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.14
Rot. Bonds9

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

4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide (PubChem CID 7965312) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
PubChem CID7965312
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESCOCCNc1nnc(SCc2ccc(C(=O)Nc3ccccc3)cc2)s1
InChIInChI=1S/C19H20N4O2S2/c1-25-12-11-20-18-22-23-19(27-18)26-13-14-7-9-15(10-8-14)17(24)21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,20,22)(H,21,24)
InChIKeyQBGUGELLSMWFEM-UHFFFAOYSA-N
XLogP4.14
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7760139
N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7969896
N-phenyl-4-[[5-(3-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 3997931
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
N-(4-acetylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969830
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 26175377
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55453374
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
N-(4-methoxyphenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 1269728

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide (CID 7965312) is 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide is COCCNc1nnc(SCc2ccc(C(=O)Nc3ccccc3)cc2)s1.
What is the InChIKey of 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is QBGUGELLSMWFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-25-12-11-20-18-22-23-19(27-18)26-13-14-7-9-15(10-8-14)17(24)21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,20,22)(H,21,24).
What are the key properties of 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide?
4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 400.53 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 7965312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).