N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C19H19N3O2S2 — CID 49153601

IUPACN-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(CSCc2nnc(C(=O)NCc3ccccc3)s2)c1
InChIInChI=1S/C19H19N3O2S2/c1-24-16-9-5-8-15(10-16)12-25-13-17-21-22-19(26-17)18(23)20-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H,20,23)
InChIKeyMKYBPUANRRSEOK-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.91
Rot. Bonds8

About N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 49153601) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID49153601
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC NameN-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(CSCc2nnc(C(=O)NCc3ccccc3)s2)c1
InChIInChI=1S/C19H19N3O2S2/c1-24-16-9-5-8-15(10-16)12-25-13-17-21-22-19(26-17)18(23)20-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H,20,23)
InChIKeyMKYBPUANRRSEOK-UHFFFAOYSA-N
XLogP3.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616034
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-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55453374
N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327617
4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 53134282
N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35419870
N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533884
N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155875363
N-(4-fluorophenyl)-5-[[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319932
N-benzyl-6-(3-methoxyanilino)pyridazine-3-carboxamide
CID 109117932
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 49153601) is N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is COc1cccc(CSCc2nnc(C(=O)NCc3ccccc3)s2)c1.
What is the InChIKey of N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MKYBPUANRRSEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-24-16-9-5-8-15(10-16)12-25-13-17-21-22-19(26-17)18(23)20-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3,(H,20,23).
What are the key properties of N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 49153601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).