N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

C16H22N4O2S3 — CID 3220506

IUPACN-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1)C(C)C
InChIInChI=1S/C16H22N4O2S3/c1-10(2)20(11(3)4)14(22)9-24-16-19-18-15(25-16)17-13(21)8-12-6-5-7-23-12/h5-7,10-11H,8-9H2,1-4H3,(H,17,18,21)
InChIKeyJKCARIWCWXINKK-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.52
Rot. Bonds8

About N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 3220506) has the molecular formula C16H22N4O2S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID3220506
Molecular FormulaC16H22N4O2S3
Molecular Weight398.58 g/mol
Exact Mass398.09
IUPAC NameN-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1)C(C)C
InChIInChI=1S/C16H22N4O2S3/c1-10(2)20(11(3)4)14(22)9-24-16-19-18-15(25-16)17-13(21)8-12-6-5-7-23-12/h5-7,10-11H,8-9H2,1-4H3,(H,17,18,21)
InChIKeyJKCARIWCWXINKK-UHFFFAOYSA-N
XLogP3.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

Sulfonamide deriv., 6
CID 44520900
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
CID 2207086
N-(5-{[(Thiophen-2-ylmethyl)-carbamoyl]-methylsulfanyl}-[1,3,4]thiadiazol-2-yl)-isobutyramide
CID 648566
N-{5-[2-(2,6-Dimethyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-[1,3,4]thiadiazol-2-yl}-2-thiophen-2-yl-acetamide
CID 653035
Thiophene-2-carboxylic acid {5-[(diisopropylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 3220504
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220527
2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 3220530
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3220531
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 2218643
N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 648765
N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 651511
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
CID 651910

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 3220506) is N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is CC(C)N(C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1)C(C)C.
What is the InChIKey of N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is JKCARIWCWXINKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S3/c1-10(2)20(11(3)4)14(22)9-24-16-19-18-15(25-16)17-13(21)8-12-6-5-7-23-12/h5-7,10-11H,8-9H2,1-4H3,(H,17,18,21).
What are the key properties of N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 398.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3220506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).