2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide

C17H22FN5O2S — CID 53301401

IUPAC2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCCC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C17H22FN5O2S/c18-15-5-3-14(4-6-15)9-22-10-16(19-20-22)11-23-12-17(13-26(23,24)25)21-7-1-2-8-21/h3-6,10,17H,1-2,7-9,11-13H2
InChIKeyKGZSFNKSKCOIIP-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.08
Rot. Bonds5

About 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide

2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide (PubChem CID 53301401) has the molecular formula C17H22FN5O2S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
PubChem CID53301401
Molecular FormulaC17H22FN5O2S
Molecular Weight379.46 g/mol
Exact Mass379.15
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCCC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C17H22FN5O2S/c18-15-5-3-14(4-6-15)9-22-10-16(19-20-22)11-23-12-17(13-26(23,24)25)21-7-1-2-8-21/h3-6,10,17H,1-2,7-9,11-13H2
InChIKeyKGZSFNKSKCOIIP-UHFFFAOYSA-N
XLogP1.08
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide (CID 53301401) is 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CCCC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide?
The InChIKey is KGZSFNKSKCOIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2S/c18-15-5-3-14(4-6-15)9-22-10-16(19-20-22)11-23-12-17(13-26(23,24)25)21-7-1-2-8-21/h3-6,10,17H,1-2,7-9,11-13H2.
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide has a molecular weight of 379.46 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53301401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).