2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide

C16H18ClN7OS2 — CID 39852041

IUPAC2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
SMILESCC(C)(C)Nc1nnc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)s1
InChIInChI=1S/C16H18ClN7OS2/c1-16(2,3)21-14-22-23-15(27-14)26-7-13(25)20-11-6-10(17)4-5-12(11)24-9-18-8-19-24/h4-6,8-9H,7H2,1-3H3,(H,20,25)(H,21,22)
InChIKeyOLYDKAGJVOKNQM-UHFFFAOYSA-N
MW423.96 g/mol
LogP3.71
Rot. Bonds6

About 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide

2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide (PubChem CID 39852041) has the molecular formula C16H18ClN7OS2 and a molecular weight of 423.96 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
PubChem CID39852041
Molecular FormulaC16H18ClN7OS2
Molecular Weight423.96 g/mol
Exact Mass423.07
IUPAC Name2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
SMILESCC(C)(C)Nc1nnc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)s1
InChIInChI=1S/C16H18ClN7OS2/c1-16(2,3)21-14-22-23-15(27-14)26-7-13(25)20-11-6-10(17)4-5-12(11)24-9-18-8-19-24/h4-6,8-9H,7H2,1-3H3,(H,20,25)(H,21,22)
InChIKeyOLYDKAGJVOKNQM-UHFFFAOYSA-N
XLogP3.71
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41089533
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 27988040
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1311263
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 35041428
4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 18144249
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46791311
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(naphthalen-1-ylamino)acetamide
CID 9324048
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide (CID 39852041) is 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide is CC(C)(C)Nc1nnc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)s1.
What is the InChIKey of 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide?
The InChIKey is OLYDKAGJVOKNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7OS2/c1-16(2,3)21-14-22-23-15(27-14)26-7-13(25)20-11-6-10(17)4-5-12(11)24-9-18-8-19-24/h4-6,8-9H,7H2,1-3H3,(H,20,25)(H,21,22).
What are the key properties of 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide?
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide has a molecular weight of 423.96 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 39852041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).