N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide

C19H18ClN3O3S3 — CID 17225296

IUPACN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2)s1
InChIInChI=1S/C19H18ClN3O3S3/c20-16-8-6-15(7-9-16)12-29(25,26)13-17(24)21-19-23-22-18(28-19)11-27-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,23,24)
InChIKeyNYWXIJXSBYFJHE-UHFFFAOYSA-N
MW468.03 g/mol
LogP4.18
Rot. Bonds9

About N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide

N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide (PubChem CID 17225296) has the molecular formula C19H18ClN3O3S3 and a molecular weight of 468.03 g/mol. Its IUPAC name is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide
PubChem CID17225296
Molecular FormulaC19H18ClN3O3S3
Molecular Weight468.03 g/mol
Exact Mass467.02
IUPAC NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2)s1
InChIInChI=1S/C19H18ClN3O3S3/c20-16-8-6-15(7-9-16)12-29(25,26)13-17(24)21-19-23-22-18(28-19)11-27-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,23,24)
InChIKeyNYWXIJXSBYFJHE-UHFFFAOYSA-N
XLogP4.18
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.03
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17225302
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)methylsulfonyl]acetamide
CID 17225028
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17319973
N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154643
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 17321847
N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 44616120
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide
CID 17319936
2-benzylsulfonyl-N-(1,3-thiazol-2-yl)acetamide
CID 3158209
2-benzylsulfonyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
CID 647806
2-chloro-5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazole
CID 114790152
2-[(4-chlorophenyl)methylsulfonyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17225204
2-(benzenesulfonyl)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3605298

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide?
The IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide (CID 17225296) is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide?
The canonical SMILES for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide is O=C(CS(=O)(=O)Cc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2)s1.
What is the InChIKey of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide?
The InChIKey is NYWXIJXSBYFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S3/c20-16-8-6-15(7-9-16)12-29(25,26)13-17(24)21-19-23-22-18(28-19)11-27-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,23,24).
What are the key properties of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide?
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide has a molecular weight of 468.03 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide is sourced from PubChem (CID 17225296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).