4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

C15H20F2N4O3S — CID 155501398

IUPAC4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESCCOCc1nnc(N2CC(C(=O)N3CCC(F)(F)CC3)CC2=O)s1
InChIInChI=1S/C15H20F2N4O3S/c1-2-24-9-11-18-19-14(25-11)21-8-10(7-12(21)22)13(23)20-5-3-15(16,17)4-6-20/h10H,2-9H2,1H3
InChIKeyJBSHYBGUCXDBGL-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.69
Rot. Bonds5

About 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 155501398) has the molecular formula C15H20F2N4O3S and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
PubChem CID155501398
Molecular FormulaC15H20F2N4O3S
Molecular Weight374.41 g/mol
Exact Mass374.12
IUPAC Name4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESCCOCc1nnc(N2CC(C(=O)N3CCC(F)(F)CC3)CC2=O)s1
InChIInChI=1S/C15H20F2N4O3S/c1-2-24-9-11-18-19-14(25-11)21-8-10(7-12(21)22)13(23)20-5-3-15(16,17)4-6-20/h10H,2-9H2,1H3
InChIKeyJBSHYBGUCXDBGL-UHFFFAOYSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 155501398) is 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is CCOCc1nnc(N2CC(C(=O)N3CCC(F)(F)CC3)CC2=O)s1.
What is the InChIKey of 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The InChIKey is JBSHYBGUCXDBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O3S/c1-2-24-9-11-18-19-14(25-11)21-8-10(7-12(21)22)13(23)20-5-3-15(16,17)4-6-20/h10H,2-9H2,1H3.
What are the key properties of 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 374.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidine-1-carbonyl)-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 155501398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).