(4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one

C18H20F2N4O2S — CID 162761466

IUPAC(4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one
SMILESC[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CN1CCC(F)(F)C1
InChIInChI=1S/C18H20F2N4O2S/c1-10-12(8-23-6-5-18(19,20)9-23)24(16(25)21-10)17-22-15-11-4-7-26-13(11)2-3-14(15)27-17/h2-3,10,12H,4-9H2,1H3,(H,21,25)/t10-,12+/m0/s1
InChIKeyWDPUTTHIXIHPJW-CMPLNLGQSA-N
MW394.45 g/mol
LogP2.86
Rot. Bonds3

About (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one

(4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one (PubChem CID 162761466) has the molecular formula C18H20F2N4O2S and a molecular weight of 394.45 g/mol. Its IUPAC name is (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one
PubChem CID162761466
Molecular FormulaC18H20F2N4O2S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name(4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one
SMILESC[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CN1CCC(F)(F)C1
InChIInChI=1S/C18H20F2N4O2S/c1-10-12(8-23-6-5-18(19,20)9-23)24(16(25)21-10)17-22-15-11-4-7-26-13(11)2-3-14(15)27-17/h2-3,10,12H,4-9H2,1H3,(H,21,25)/t10-,12+/m0/s1
InChIKeyWDPUTTHIXIHPJW-CMPLNLGQSA-N
XLogP2.86
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one?
The IUPAC name of (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one (CID 162761466) is (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one is C[C@@H]1NC(=O)N(c2nc3c4c(ccc3s2)OCC4)[C@@H]1CN1CCC(F)(F)C1.
What is the InChIKey of (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one?
The InChIKey is WDPUTTHIXIHPJW-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H20F2N4O2S/c1-10-12(8-23-6-5-18(19,20)9-23)24(16(25)21-10)17-22-15-11-4-7-26-13(11)2-3-14(15)27-17/h2-3,10,12H,4-9H2,1H3,(H,21,25)/t10-,12+/m0/s1.
What are the key properties of (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one?
(4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one has a molecular weight of 394.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-methylimidazolidin-2-one is sourced from PubChem (CID 162761466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).