N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide

C17H19N5O2S3 — CID 55997391

IUPACN-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
SMILESCCOc1ccccc1Nc1nnc(SCc2csc(N(C)C(C)=O)n2)s1
InChIInChI=1S/C17H19N5O2S3/c1-4-24-14-8-6-5-7-13(14)19-15-20-21-17(27-15)26-10-12-9-25-16(18-12)22(3)11(2)23/h5-9H,4,10H2,1-3H3,(H,19,20)
InChIKeyYAROFTMMEXJBOF-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.41
Rot. Bonds8

About N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide

N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide (PubChem CID 55997391) has the molecular formula C17H19N5O2S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
PubChem CID55997391
Molecular FormulaC17H19N5O2S3
Molecular Weight421.57 g/mol
Exact Mass421.07
IUPAC NameN-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
SMILESCCOc1ccccc1Nc1nnc(SCc2csc(N(C)C(C)=O)n2)s1
InChIInChI=1S/C17H19N5O2S3/c1-4-24-14-8-6-5-7-13(14)19-15-20-21-17(27-15)26-10-12-9-25-16(18-12)22(3)11(2)23/h5-9H,4,10H2,1-3H3,(H,19,20)
InChIKeyYAROFTMMEXJBOF-UHFFFAOYSA-N
XLogP4.41
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 55317207
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 37135406
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 4270226
2-amino-5-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 47773003
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3985934
5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 38869354
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29154805
1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2078966

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
The IUPAC name of N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide (CID 55997391) is N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
The canonical SMILES for N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide is CCOc1ccccc1Nc1nnc(SCc2csc(N(C)C(C)=O)n2)s1.
What is the InChIKey of N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
The InChIKey is YAROFTMMEXJBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S3/c1-4-24-14-8-6-5-7-13(14)19-15-20-21-17(27-15)26-10-12-9-25-16(18-12)22(3)11(2)23/h5-9H,4,10H2,1-3H3,(H,19,20).
What are the key properties of N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide has a molecular weight of 421.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide is sourced from PubChem (CID 55997391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).