5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C17H15ClN4OS2 — CID 46567209

IUPAC5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CSc3ncccc3Cl)s2)cc1
InChIInChI=1S/C17H15ClN4OS2/c1-11-4-6-12(7-5-11)9-20-15(23)17-22-21-14(25-17)10-24-16-13(18)3-2-8-19-16/h2-8H,9-10H2,1H3,(H,20,23)
InChIKeyFEBHMETWXRPKSR-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.12
Rot. Bonds6

About 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46567209) has the molecular formula C17H15ClN4OS2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46567209
Molecular FormulaC17H15ClN4OS2
Molecular Weight390.92 g/mol
Exact Mass390.04
IUPAC Name5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CSc3ncccc3Cl)s2)cc1
InChIInChI=1S/C17H15ClN4OS2/c1-11-4-6-12(7-5-11)9-20-15(23)17-22-21-14(25-17)10-24-16-13(18)3-2-8-19-16/h2-8H,9-10H2,1H3,(H,20,23)
InChIKeyFEBHMETWXRPKSR-UHFFFAOYSA-N
XLogP4.12
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-(2-chlorophenyl)ethylamino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42949752
5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 37224761
N-[(4-methylphenyl)methyl]-5-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46567203
5-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33343362
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35430636
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593875

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 46567209) is 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CSc3ncccc3Cl)s2)cc1.
What is the InChIKey of 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FEBHMETWXRPKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS2/c1-11-4-6-12(7-5-11)9-20-15(23)17-22-21-14(25-17)10-24-16-13(18)3-2-8-19-16/h2-8H,9-10H2,1H3,(H,20,23).
What are the key properties of 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 390.92 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46567209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).