5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C18H21N5OS4 — CID 33343362

IUPAC5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCSc1nnc(SCc2nnc(C(=O)NCc3ccc(C)cc3)s2)s1
InChIInChI=1S/C18H21N5OS4/c1-3-4-9-25-17-22-23-18(28-17)26-11-14-20-21-16(27-14)15(24)19-10-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,19,24)
InChIKeyZNWORYQHTBBMGD-UHFFFAOYSA-N
MW451.67 g/mol
LogP4.81
Rot. Bonds10

About 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33343362) has the molecular formula C18H21N5OS4 and a molecular weight of 451.67 g/mol. Its IUPAC name is 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID33343362
Molecular FormulaC18H21N5OS4
Molecular Weight451.67 g/mol
Exact Mass451.06
IUPAC Name5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCSc1nnc(SCc2nnc(C(=O)NCc3ccc(C)cc3)s2)s1
InChIInChI=1S/C18H21N5OS4/c1-3-4-9-25-17-22-23-18(28-17)26-11-14-20-21-16(27-14)15(24)19-10-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,19,24)
InChIKeyZNWORYQHTBBMGD-UHFFFAOYSA-N
XLogP4.81
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294763
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46567209
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 30340501
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211
5-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33351933
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55453374
5-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34968821
N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46567203

Frequently Asked Questions

What is the IUPAC name of 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 33343362) is 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CCCCSc1nnc(SCc2nnc(C(=O)NCc3ccc(C)cc3)s2)s1.
What is the InChIKey of 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZNWORYQHTBBMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS4/c1-3-4-9-25-17-22-23-18(28-17)26-11-14-20-21-16(27-14)15(24)19-10-13-7-5-12(2)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,19,24).
What are the key properties of 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 451.67 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33343362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).