2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide

C17H21N5O3S3 — CID 30399532

IUPAC2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(SCC(N)=O)s2)c(C)c1
InChIInChI=1S/C17H21N5O3S3/c1-9-4-10(2)15(11(3)5-9)20-13(24)6-19-14(25)8-27-17-22-21-16(28-17)26-7-12(18)23/h4-5H,6-8H2,1-3H3,(H2,18,23)(H,19,25)(H,20,24)
InChIKeyVYYQCIZZDXHXIN-UHFFFAOYSA-N
MW439.59 g/mol
LogP1.89
Rot. Bonds9

About 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide

2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 30399532) has the molecular formula C17H21N5O3S3 and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID30399532
Molecular FormulaC17H21N5O3S3
Molecular Weight439.59 g/mol
Exact Mass439.08
IUPAC Name2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(SCC(N)=O)s2)c(C)c1
InChIInChI=1S/C17H21N5O3S3/c1-9-4-10(2)15(11(3)5-9)20-13(24)6-19-14(25)8-27-17-22-21-16(28-17)26-7-12(18)23/h4-5H,6-8H2,1-3H3,(H2,18,23)(H,19,25)(H,20,24)
InChIKeyVYYQCIZZDXHXIN-UHFFFAOYSA-N
XLogP1.89
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 17395589
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2670694
2-[[2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 40973019
N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 8007682
2-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9375739
2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid
CID 120770556
2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 112782862
2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883543
2-[[5-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 2469060
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 3475710
N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 44956481
2-[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7737881

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide (CID 30399532) is 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(SCC(N)=O)s2)c(C)c1.
What is the InChIKey of 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is VYYQCIZZDXHXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S3/c1-9-4-10(2)15(11(3)5-9)20-13(24)6-19-14(25)8-27-17-22-21-16(28-17)26-7-12(18)23/h4-5H,6-8H2,1-3H3,(H2,18,23)(H,19,25)(H,20,24).
What are the key properties of 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 439.59 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 30399532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).