[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone

C16H18FN3OS — CID 124611845

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
SMILESNC[C@@H]1CCN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C16H18FN3OS/c17-13-3-1-11(2-4-13)7-15-19-9-14(22-15)16(21)20-6-5-12(8-18)10-20/h1-4,9,12H,5-8,10,18H2/t12-/m0/s1
InChIKeyYLMHESKPCJXSSV-LBPRGKRZSA-N
MW319.40 g/mol
LogP2.29
Rot. Bonds4

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone (PubChem CID 124611845) has the molecular formula C16H18FN3OS and a molecular weight of 319.40 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
PubChem CID124611845
Molecular FormulaC16H18FN3OS
Molecular Weight319.40 g/mol
Exact Mass319.12
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
SMILESNC[C@@H]1CCN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)C1
InChIInChI=1S/C16H18FN3OS/c17-13-3-1-11(2-4-13)7-15-19-9-14(22-15)16(21)20-6-5-12(8-18)10-20/h1-4,9,12H,5-8,10,18H2/t12-/m0/s1
InChIKeyYLMHESKPCJXSSV-LBPRGKRZSA-N
XLogP2.29
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 124593980
(3R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 125147777
(3S)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]piperidine-3-carboxamide
CID 95167865
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 120818932
[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 124694697
1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355806
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119483328
[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958909
(2R)-4-(2-benzyl-1,3-thiazole-5-carbonyl)morpholine-2-carboxylic acid
CID 124610795
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
[3-(aminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 62063206
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 125134461

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone (CID 124611845) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone is NC[C@@H]1CCN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone?
The InChIKey is YLMHESKPCJXSSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FN3OS/c17-13-3-1-11(2-4-13)7-15-19-9-14(22-15)16(21)20-6-5-12(8-18)10-20/h1-4,9,12H,5-8,10,18H2/t12-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone has a molecular weight of 319.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 124611845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).