N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C13H14ClN3OS2 — CID 5198008

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H14ClN3OS2/c1-9-16-17-13(20-9)19-8-12(18)15-7-6-10-2-4-11(14)5-3-10/h2-5H,6-8H2,1H3,(H,15,18)
InChIKeyITXLMBYKSVABCJ-UHFFFAOYSA-N
MW327.86 g/mol
LogP2.95
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 5198008) has the molecular formula C13H14ClN3OS2 and a molecular weight of 327.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID5198008
Molecular FormulaC13H14ClN3OS2
Molecular Weight327.86 g/mol
Exact Mass327.03
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H14ClN3OS2/c1-9-16-17-13(20-9)19-8-12(18)15-7-6-10-2-4-11(14)5-3-10/h2-5H,6-8H2,1H3,(H,15,18)
InChIKeyITXLMBYKSVABCJ-UHFFFAOYSA-N
XLogP2.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 5198008) is N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NCCc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is ITXLMBYKSVABCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS2/c1-9-16-17-13(20-9)19-8-12(18)15-7-6-10-2-4-11(14)5-3-10/h2-5H,6-8H2,1H3,(H,15,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 327.86 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 5198008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).