N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide

C15H24N4O2S2 — CID 6497377

IUPACN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)Sc1nnc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)s1
InChIInChI=1S/C15H24N4O2S2/c1-6-9(2)22-14-18-17-13(23-14)16-12(21)10-7-11(20)19(8-10)15(3,4)5/h9-10H,6-8H2,1-5H3,(H,16,17,21)
InChIKeyRZBFEUICKYAPTD-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.01
Rot. Bonds5

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 6497377) has the molecular formula C15H24N4O2S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
PubChem CID6497377
Molecular FormulaC15H24N4O2S2
Molecular Weight356.52 g/mol
Exact Mass356.13
IUPAC NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)Sc1nnc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)s1
InChIInChI=1S/C15H24N4O2S2/c1-6-9(2)22-14-18-17-13(23-14)16-12(21)10-7-11(20)19(8-10)15(3,4)5/h9-10H,6-8H2,1-5H3,(H,16,17,21)
InChIKeyRZBFEUICKYAPTD-UHFFFAOYSA-N
XLogP3.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.01
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-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide (CID 6497377) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide is CCC(C)Sc1nnc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)s1.
What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RZBFEUICKYAPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S2/c1-6-9(2)22-14-18-17-13(23-14)16-12(21)10-7-11(20)19(8-10)15(3,4)5/h9-10H,6-8H2,1-5H3,(H,16,17,21).
What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide?
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 356.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6497377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).