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

C13H18N4O2S2 — CID 1470521

IUPACN-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCCC2)s1)C1CCC1
InChIInChI=1S/C13H18N4O2S2/c18-10(17-6-1-2-7-17)8-20-13-16-15-12(21-13)14-11(19)9-4-3-5-9/h9H,1-8H2,(H,14,15,19)
InChIKeyGFGDSHCTZYWYLG-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.99
Rot. Bonds5

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

N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (PubChem CID 1470521) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
PubChem CID1470521
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC NameN-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESO=C(Nc1nnc(SCC(=O)N2CCCC2)s1)C1CCC1
InChIInChI=1S/C13H18N4O2S2/c18-10(17-6-1-2-7-17)8-20-13-16-15-12(21-13)14-11(19)9-4-3-5-9/h9H,1-8H2,(H,14,15,19)
InChIKeyGFGDSHCTZYWYLG-UHFFFAOYSA-N
XLogP1.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
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-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (CID 1470521) is N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is O=C(Nc1nnc(SCC(=O)N2CCCC2)s1)C1CCC1.
What is the InChIKey of N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is GFGDSHCTZYWYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c18-10(17-6-1-2-7-17)8-20-13-16-15-12(21-13)14-11(19)9-4-3-5-9/h9H,1-8H2,(H,14,15,19).
What are the key properties of N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 326.45 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-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 1470521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).