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

C21H19N5OS2 — CID 35586828

IUPACN-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1-n1ccnc1SCc1nnc(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C21H19N5OS2/c1-15-7-5-6-10-17(15)26-12-11-22-21(26)28-14-18-24-25-20(29-18)19(27)23-13-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,23,27)
InChIKeyPIAQEUQUWXBIFX-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.25
Rot. Bonds7

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

N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 35586828) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID35586828
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC NameN-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1-n1ccnc1SCc1nnc(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C21H19N5OS2/c1-15-7-5-6-10-17(15)26-12-11-22-21(26)28-14-18-24-25-20(29-18)19(27)23-13-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,23,27)
InChIKeyPIAQEUQUWXBIFX-UHFFFAOYSA-N
XLogP4.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593714
N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46673584
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211
N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35430636
5-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46539064
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728
3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid
CID 82133298
N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35419870
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294405
N-benzyl-5-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35427901
5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34966803

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 35586828) is N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1-n1ccnc1SCc1nnc(C(=O)NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PIAQEUQUWXBIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-15-7-5-6-10-17(15)26-12-11-22-21(26)28-14-18-24-25-20(29-18)19(27)23-13-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,23,27).
What are the key properties of N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 35586828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).