[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride

C14H16Cl2FN3OS — CID 119412889

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(C(=O)c2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C14H14FN3OS.2ClH/c15-11-4-2-1-3-10(11)13-17-12(8-20-13)14(19)18-6-5-9(16)7-18;;/h1-4,8-9H,5-7,16H2;2*1H/t9-;;/m1../s1
InChIKeyGKSHLVRJWIXGEN-KLQYNRQASA-N
MW364.27 g/mol
LogP2.97
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 119412889) has the molecular formula C14H16Cl2FN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID119412889
Molecular FormulaC14H16Cl2FN3OS
Molecular Weight364.27 g/mol
Exact Mass363.04
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(C(=O)c2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C14H14FN3OS.2ClH/c15-11-4-2-1-3-10(11)13-17-12(8-20-13)14(19)18-6-5-9(16)7-18;;/h1-4,8-9H,5-7,16H2;2*1H/t9-;;/m1../s1
InChIKeyGKSHLVRJWIXGEN-KLQYNRQASA-N
XLogP2.97
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminopiperidin-1-yl)-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 119381129
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166599
[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119412335
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120656890
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575758
(3-aminopyrrolidin-1-yl)-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone
CID 75513720
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
[4-(2-chloroanilino)piperidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 52836323
[(3R)-3-aminopyrrolidin-1-yl]-[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119412347
[(3S)-3-aminopyrrolidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124574217
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 119412889) is [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is Cl.Cl.N[C@@H]1CCN(C(=O)c2csc(-c3ccccc3F)n2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is GKSHLVRJWIXGEN-KLQYNRQASA-N. The full InChI is InChI=1S/C14H14FN3OS.2ClH/c15-11-4-2-1-3-10(11)13-17-12(8-20-13)14(19)18-6-5-9(16)7-18;;/h1-4,8-9H,5-7,16H2;2*1H/t9-;;/m1../s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 364.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119412889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).