(2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C19H20FN5OS — CID 44567651

IUPAC(2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3nc4ccccc4s3)C[C@@H]12
InChIInChI=1S/C19H20FN5OS/c20-11-5-12(6-21)25(8-11)17(26)7-22-18-13-9-24(10-14(13)18)19-23-15-3-1-2-4-16(15)27-19/h1-4,11-14,18,22H,5,7-10H2/t11-,12-,13-,14+,18?/m0/s1
InChIKeyDMZNDCVSESDXQQ-RJKLQRRSSA-N
MW385.47 g/mol
LogP1.78
Rot. Bonds4

About (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44567651) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44567651
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name(2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3nc4ccccc4s3)C[C@@H]12
InChIInChI=1S/C19H20FN5OS/c20-11-5-12(6-21)25(8-11)17(26)7-22-18-13-9-24(10-14(13)18)19-23-15-3-1-2-4-16(15)27-19/h1-4,11-14,18,22H,5,7-10H2/t11-,12-,13-,14+,18?/m0/s1
InChIKeyDMZNDCVSESDXQQ-RJKLQRRSSA-N
XLogP1.78
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 69233019
4-fluoro-1-[2-[(4-phenylcyclohexyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 21090367
(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 72721620
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
1-(1,3-benzothiazol-2-yl)-N-propylazetidine-3-carboxamide
CID 90603975
(2S,4S)-4-fluoro-1-[2-[2-(furan-2-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 44560141
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68785051
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 89165722
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone
CID 90603946
4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088846

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44567651) is (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3nc4ccccc4s3)C[C@@H]12.
What is the InChIKey of (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is DMZNDCVSESDXQQ-RJKLQRRSSA-N. The full InChI is InChI=1S/C19H20FN5OS/c20-11-5-12(6-21)25(8-11)17(26)7-22-18-13-9-24(10-14(13)18)19-23-15-3-1-2-4-16(15)27-19/h1-4,11-14,18,22H,5,7-10H2/t11-,12-,13-,14+,18?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 385.47 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[(1R,5S)-3-(1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44567651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).