N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C12H18N4O2S2 — CID 1084778

IUPACN-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-2-9(17)13-11-14-15-12(20-11)19-8-10(18)16-6-4-3-5-7-16/h2-8H2,1H3,(H,13,14,17)
InChIKeyITYIMDVYDPAFKM-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.99
Rot. Bonds5

About N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 1084778) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID1084778
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC NameN-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-2-9(17)13-11-14-15-12(20-11)19-8-10(18)16-6-4-3-5-7-16/h2-8H2,1H3,(H,13,14,17)
InChIKeyITYIMDVYDPAFKM-UHFFFAOYSA-N
XLogP1.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 1084778) is N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCC(=O)N2CCCCC2)s1.
What is the InChIKey of N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is ITYIMDVYDPAFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-2-9(17)13-11-14-15-12(20-11)19-8-10(18)16-6-4-3-5-7-16/h2-8H2,1H3,(H,13,14,17).
What are the key properties of N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 314.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 1084778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).