N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

C17H22N4O2S3 — CID 653035

IUPACN-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1
InChIInChI=1S/C17H22N4O2S3/c1-11-5-3-6-12(2)21(11)15(23)10-25-17-20-19-16(26-17)18-14(22)9-13-7-4-8-24-13/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3,(H,18,19,22)
InChIKeyHRGZTIWZYYVLMI-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.66
Rot. Bonds6

About N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 653035) has the molecular formula C17H22N4O2S3 and a molecular weight of 410.59 g/mol. Its IUPAC name is N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID653035
Molecular FormulaC17H22N4O2S3
Molecular Weight410.59 g/mol
Exact Mass410.09
IUPAC NameN-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1
InChIInChI=1S/C17H22N4O2S3/c1-11-5-3-6-12(2)21(11)15(23)10-25-17-20-19-16(26-17)18-14(22)9-13-7-4-8-24-13/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3,(H,18,19,22)
InChIKeyHRGZTIWZYYVLMI-UHFFFAOYSA-N
XLogP3.66
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 653035) is N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1.
What is the InChIKey of N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is HRGZTIWZYYVLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S3/c1-11-5-3-6-12(2)21(11)15(23)10-25-17-20-19-16(26-17)18-14(22)9-13-7-4-8-24-13/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3,(H,18,19,22).
What are the key properties of N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 410.59 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 653035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).