1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one

C14H16ClF3N4O2S — CID 52911733

IUPAC1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
SMILESCOCc1nn2c(CN3CC(CCC(F)(F)F)CC3=O)c(Cl)nc2s1
InChIInChI=1S/C14H16ClF3N4O2S/c1-24-7-10-20-22-9(12(15)19-13(22)25-10)6-21-5-8(4-11(21)23)2-3-14(16,17)18/h8H,2-7H2,1H3
InChIKeyZSZAICVIWAXAGU-UHFFFAOYSA-N
MW396.82 g/mol
LogP3.28
Rot. Bonds6

About 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one

1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one (PubChem CID 52911733) has the molecular formula C14H16ClF3N4O2S and a molecular weight of 396.82 g/mol. Its IUPAC name is 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
PubChem CID52911733
Molecular FormulaC14H16ClF3N4O2S
Molecular Weight396.82 g/mol
Exact Mass396.06
IUPAC Name1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
SMILESCOCc1nn2c(CN3CC(CCC(F)(F)F)CC3=O)c(Cl)nc2s1
InChIInChI=1S/C14H16ClF3N4O2S/c1-24-7-10-20-22-9(12(15)19-13(22)25-10)6-21-5-8(4-11(21)23)2-3-14(16,17)18/h8H,2-7H2,1H3
InChIKeyZSZAICVIWAXAGU-UHFFFAOYSA-N
XLogP3.28
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The IUPAC name of 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one (CID 52911733) is 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The canonical SMILES for 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one is COCc1nn2c(CN3CC(CCC(F)(F)F)CC3=O)c(Cl)nc2s1.
What is the InChIKey of 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The InChIKey is ZSZAICVIWAXAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4O2S/c1-24-7-10-20-22-9(12(15)19-13(22)25-10)6-21-5-8(4-11(21)23)2-3-14(16,17)18/h8H,2-7H2,1H3.
What are the key properties of 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one has a molecular weight of 396.82 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one is sourced from PubChem (CID 52911733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).