(4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one

C15H17F6N4O2S+ — CID 176515332

IUPAC(4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
SMILESCOCc1n[n+]2c(CN3C[C@@H](CCC(F)(F)F)CC3=O)c(C(F)(F)F)[nH]c2s1
InChIInChI=1S/C15H16F6N4O2S/c1-27-7-10-23-25-9(12(15(19,20)21)22-13(25)28-10)6-24-5-8(4-11(24)26)2-3-14(16,17)18/h8H,2-7H2,1H3/p+1/t8-/m0/s1
InChIKeyWZUOWEYSJYNQFH-QMMMGPOBSA-O
MW431.38 g/mol
LogP3.07
Rot. Bonds6

About (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one

(4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one (PubChem CID 176515332) has the molecular formula C15H17F6N4O2S+ and a molecular weight of 431.38 g/mol. Its IUPAC name is (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
PubChem CID176515332
Molecular FormulaC15H17F6N4O2S+
Molecular Weight431.38 g/mol
Exact Mass431.10
IUPAC Name(4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one
SMILESCOCc1n[n+]2c(CN3C[C@@H](CCC(F)(F)F)CC3=O)c(C(F)(F)F)[nH]c2s1
InChIInChI=1S/C15H16F6N4O2S/c1-27-7-10-23-25-9(12(15(19,20)21)22-13(25)28-10)6-24-5-8(4-11(24)26)2-3-14(16,17)18/h8H,2-7H2,1H3/p+1/t8-/m0/s1
InChIKeyWZUOWEYSJYNQFH-QMMMGPOBSA-O
XLogP3.07
TPSA62.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one (CID 176515332) is (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one is COCc1n[n+]2c(CN3C[C@@H](CCC(F)(F)F)CC3=O)c(C(F)(F)F)[nH]c2s1.
What is the InChIKey of (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
The InChIKey is WZUOWEYSJYNQFH-QMMMGPOBSA-O. The full InChI is InChI=1S/C15H16F6N4O2S/c1-27-7-10-23-25-9(12(15(19,20)21)22-13(25)28-10)6-24-5-8(4-11(24)26)2-3-14(16,17)18/h8H,2-7H2,1H3/p+1/t8-/m0/s1.
What are the key properties of (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one?
(4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one has a molecular weight of 431.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one is sourced from PubChem (CID 176515332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).