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

C16H18N6O2S3 — CID 55453374

IUPACN-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNc1nnc(SCc2nnc(C(=O)NCc3ccccc3)s2)s1
InChIInChI=1S/C16H18N6O2S3/c1-24-8-7-17-15-21-22-16(27-15)25-10-12-19-20-14(26-12)13(23)18-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,17,21)(H,18,23)
InChIKeyWMQOZENMMTUFME-UHFFFAOYSA-N
MW422.56 g/mol
LogP2.67
Rot. Bonds10

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

N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55453374) has the molecular formula C16H18N6O2S3 and a molecular weight of 422.56 g/mol. Its IUPAC name is N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID55453374
Molecular FormulaC16H18N6O2S3
Molecular Weight422.56 g/mol
Exact Mass422.07
IUPAC NameN-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCNc1nnc(SCc2nnc(C(=O)NCc3ccccc3)s2)s1
InChIInChI=1S/C16H18N6O2S3/c1-24-8-7-17-15-21-22-16(27-15)25-10-12-19-20-14(26-12)13(23)18-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,17,21)(H,18,23)
InChIKeyWMQOZENMMTUFME-UHFFFAOYSA-N
XLogP2.67
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
CID 7965312
N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33274944
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728
N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35419870
N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 49153601
5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33343362
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294763
N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7969896
5-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861536
5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 55479428

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 55453374) is N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is COCCNc1nnc(SCc2nnc(C(=O)NCc3ccccc3)s2)s1.
What is the InChIKey of N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WMQOZENMMTUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S3/c1-24-8-7-17-15-21-22-16(27-15)25-10-12-19-20-14(26-12)13(23)18-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,17,21)(H,18,23).
What are the key properties of N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.56 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55453374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).