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

C20H20ClN3OS2 — CID 7119420

IUPACN-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1
InChIInChI=1S/C20H20ClN3OS2/c1-2-3-6-14-9-11-15(12-10-14)22-18(25)13-26-20-23-19(24-27-20)16-7-4-5-8-17(16)21/h4-5,7-12H,2-3,6,13H2,1H3,(H,22,25)
InChIKeyIQVGHFYSDNVREU-UHFFFAOYSA-N
MW417.99 g/mol
LogP5.93
Rot. Bonds8

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

N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (PubChem CID 7119420) has the molecular formula C20H20ClN3OS2 and a molecular weight of 417.99 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
PubChem CID7119420
Molecular FormulaC20H20ClN3OS2
Molecular Weight417.99 g/mol
Exact Mass417.07
IUPAC NameN-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1
InChIInChI=1S/C20H20ClN3OS2/c1-2-3-6-14-9-11-15(12-10-14)22-18(25)13-26-20-23-19(24-27-20)16-7-4-5-8-17(16)21/h4-5,7-12H,2-3,6,13H2,1H3,(H,22,25)
InChIKeyIQVGHFYSDNVREU-UHFFFAOYSA-N
XLogP5.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.99
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 4577083
N-(4-acetylphenyl)-2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 5061949
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(3-fluorophenyl)acetamide
CID 4576956
N-(4-ethylphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)thio]acetamide
CID 16024810
2-{[5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(4-isopropylphenyl)acetamide
CID 1314029
N-(2,4-difluorophenyl)-2-{[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}acetamide
CID 4569816
2-((3-(o-tolyl)-1,2,4-thiadiazol-5-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 7119399
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(2,4-difluorophenyl)acetamide
CID 7119421
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(3-ethylphenyl)acetamide
CID 16030218
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 18554671
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((3-(o-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 18554679
2-((5-(4-Chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(4-ethylphenyl)acetamide
CID 1986379

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (CID 7119420) is N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is IQVGHFYSDNVREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS2/c1-2-3-6-14-9-11-15(12-10-14)22-18(25)13-26-20-23-19(24-27-20)16-7-4-5-8-17(16)21/h4-5,7-12H,2-3,6,13H2,1H3,(H,22,25).
What are the key properties of N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide?
N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 417.99 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 7119420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).