[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium

C17H21FN3OS+ — CID 91895812

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2nccs2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C17H20FN3OS/c1-11(15(19)17(22)21-8-6-14(18)10-21)12-2-4-13(5-3-12)16-20-7-9-23-16/h2-5,7,9,11,14-15H,6,8,10,19H2,1H3/p+1/t11-,14-,15-/m0/s1
InChIKeyHZSIKHCDLYNVLE-CQDKDKBSSA-O
MW334.44 g/mol
LogP2.09
Rot. Bonds4

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium (PubChem CID 91895812) has the molecular formula C17H21FN3OS+ and a molecular weight of 334.44 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium
PubChem CID91895812
Molecular FormulaC17H21FN3OS+
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2nccs2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C17H20FN3OS/c1-11(15(19)17(22)21-8-6-14(18)10-21)12-2-4-13(5-3-12)16-20-7-9-23-16/h2-5,7,9,11,14-15H,6,8,10,19H2,1H3/p+1/t11-,14-,15-/m0/s1
InChIKeyHZSIKHCDLYNVLE-CQDKDKBSSA-O
XLogP2.09
TPSA60.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)phenyl]ethyl]amino}pentanamide
CID 10194447
Biseokeaniamide A
CID 137628581
(S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-yl)-1-((R)-2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10874168
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(1,3-thiazol-2-yl)phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797067
Biseokeaniamide B
CID 139589700
Biseokeaniamide C
CID 139589701
(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138342
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139620
(2S)-2-[[(2S)-2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoyl]amino]-3-methyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
CID 9984736
(2S)-3-methyl-2-[[(2S)-2-(3-methylbut-2-enylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]butanamide
CID 15342282
(2S)-N-[(2S)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-1-(4-phenylbutanoyl)pyrrolidine-2-carboxamide
CID 44366829
N-[1-(dimethylamino)propan-2-yl]-3-(4-methylphenyl)-5-(1,3-thiazol-2-yl)benzamide
CID 25167491

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium (CID 91895812) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium is C[C@@H](c1ccc(-c2nccs2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium?
The InChIKey is HZSIKHCDLYNVLE-CQDKDKBSSA-O. The full InChI is InChI=1S/C17H20FN3OS/c1-11(15(19)17(22)21-8-6-14(18)10-21)12-2-4-13(5-3-12)16-20-7-9-23-16/h2-5,7,9,11,14-15H,6,8,10,19H2,1H3/p+1/t11-,14-,15-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium has a molecular weight of 334.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]azanium is sourced from PubChem (CID 91895812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).