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

C19H17N7OS2 — CID 35430636

IUPACN-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(-n2nnnc2SCc2nnc(C(=O)NCc3ccccc3)s2)cc1
InChIInChI=1S/C19H17N7OS2/c1-13-7-9-15(10-8-13)26-19(23-24-25-26)28-12-16-21-22-18(29-16)17(27)20-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,27)
InChIKeyWGPBUNWFFVRORG-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.04
Rot. Bonds7

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

N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 35430636) has the molecular formula C19H17N7OS2 and a molecular weight of 423.53 g/mol. Its IUPAC name is N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID35430636
Molecular FormulaC19H17N7OS2
Molecular Weight423.53 g/mol
Exact Mass423.09
IUPAC NameN-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(-n2nnnc2SCc2nnc(C(=O)NCc3ccccc3)s2)cc1
InChIInChI=1S/C19H17N7OS2/c1-13-7-9-15(10-8-13)26-19(23-24-25-26)28-12-16-21-22-18(29-16)17(27)20-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,27)
InChIKeyWGPBUNWFFVRORG-UHFFFAOYSA-N
XLogP3.04
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211
5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34966803
N-benzyl-5-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35586828
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593875
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
5-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33351933
5-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46552947
(2S)-N-[(4-methylphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274463
N-[(4-methylphenyl)methyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944660
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9458997
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 N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 35430636) is N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(-n2nnnc2SCc2nnc(C(=O)NCc3ccccc3)s2)cc1.
What is the InChIKey of N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WGPBUNWFFVRORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7OS2/c1-13-7-9-15(10-8-13)26-19(23-24-25-26)28-12-16-21-22-18(29-16)17(27)20-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,27).
What are the key properties of N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 35430636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).