2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H15N5O3S4 — CID 55384644

IUPAC2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SCC(=O)NC(=O)NCCc2cccs2)s1
InChIInChI=1S/C13H15N5O3S4/c14-9(19)6-23-12-17-18-13(25-12)24-7-10(20)16-11(21)15-4-3-8-2-1-5-22-8/h1-2,5H,3-4,6-7H2,(H2,14,19)(H2,15,16,20,21)
InChIKeyTYOXHQUKFWOIQW-UHFFFAOYSA-N
MW417.56 g/mol
LogP1.34
Rot. Bonds9

About 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 55384644) has the molecular formula C13H15N5O3S4 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID55384644
Molecular FormulaC13H15N5O3S4
Molecular Weight417.56 g/mol
Exact Mass417.01
IUPAC Name2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SCC(=O)NC(=O)NCCc2cccs2)s1
InChIInChI=1S/C13H15N5O3S4/c14-9(19)6-23-12-17-18-13(25-12)24-7-10(20)16-11(21)15-4-3-8-2-1-5-22-8/h1-2,5H,3-4,6-7H2,(H2,14,19)(H2,15,16,20,21)
InChIKeyTYOXHQUKFWOIQW-UHFFFAOYSA-N
XLogP1.34
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-bromophenyl)sulfanyl-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 36988394
2-(4-methoxyphenyl)sulfanyl-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 27562284
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 28594751
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 28601650
2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 34253728
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939675
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 28580813
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 42200923
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7593711
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 24501457
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 55498202
N-(4-fluorophenyl)-5-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327812

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 55384644) is 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(SCC(=O)NC(=O)NCCc2cccs2)s1.
What is the InChIKey of 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is TYOXHQUKFWOIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S4/c14-9(19)6-23-12-17-18-13(25-12)24-7-10(20)16-11(21)15-4-3-8-2-1-5-22-8/h1-2,5H,3-4,6-7H2,(H2,14,19)(H2,15,16,20,21).
What are the key properties of 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 417.56 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 55384644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).