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

C16H20N4O2S3 — CID 648765

IUPACN-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1
InChIInChI=1S/C16H20N4O2S3/c1-10-5-3-6-11(2)20(10)13(21)9-24-16-19-18-15(25-16)17-14(22)12-7-4-8-23-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,17,18,22)
InChIKeyFTZCRFSVPYTWDD-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.73
Rot. Bonds5

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

N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 648765) has the molecular formula C16H20N4O2S3 and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID648765
Molecular FormulaC16H20N4O2S3
Molecular Weight396.56 g/mol
Exact Mass396.07
IUPAC NameN-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1
InChIInChI=1S/C16H20N4O2S3/c1-10-5-3-6-11(2)20(10)13(21)9-24-16-19-18-15(25-16)17-14(22)12-7-4-8-23-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,17,18,22)
InChIKeyFTZCRFSVPYTWDD-UHFFFAOYSA-N
XLogP3.73
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.73
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]thiophene-2-carboxamide?
The IUPAC name of N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 648765) is N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is CC1CCCC(C)N1C(=O)CSc1nnc(NC(=O)c2cccs2)s1.
What is the InChIKey of N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is FTZCRFSVPYTWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S3/c1-10-5-3-6-11(2)20(10)13(21)9-24-16-19-18-15(25-16)17-14(22)12-7-4-8-23-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,17,18,22).
What are the key properties of N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 3.73, 5 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]thiophene-2-carboxamide is sourced from PubChem (CID 648765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).