1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C13H20N4O3S — CID 6472971

IUPAC1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCc1nnc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)s1
InChIInChI=1S/C13H20N4O3S/c1-13(2,3)17-6-8(5-10(17)18)11(19)14-12-16-15-9(21-12)7-20-4/h8H,5-7H2,1-4H3,(H,14,16,19)
InChIKeyYIFFPOYPNZTIMK-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.27
Rot. Bonds4

About 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 6472971) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID6472971
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCc1nnc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)s1
InChIInChI=1S/C13H20N4O3S/c1-13(2,3)17-6-8(5-10(17)18)11(19)14-12-16-15-9(21-12)7-20-4/h8H,5-7H2,1-4H3,(H,14,16,19)
InChIKeyYIFFPOYPNZTIMK-UHFFFAOYSA-N
XLogP1.27
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 6472971) is 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is COCc1nnc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)s1.
What is the InChIKey of 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YIFFPOYPNZTIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-13(2,3)17-6-8(5-10(17)18)11(19)14-12-16-15-9(21-12)7-20-4/h8H,5-7H2,1-4H3,(H,14,16,19).
What are the key properties of 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6472971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).