(3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one

C21H25FN4O2S — CID 25004863

IUPAC(3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESC[C@H]1CN(C(=O)C[C@H](N)CSc2ccc(F)cc2)CCN1C(=O)c1cccnc1
InChIInChI=1S/C21H25FN4O2S/c1-15-13-25(9-10-26(15)21(28)16-3-2-8-24-12-16)20(27)11-18(23)14-29-19-6-4-17(22)5-7-19/h2-8,12,15,18H,9-11,13-14,23H2,1H3/t15-,18-/m0/s1
InChIKeyCJPHNAJVOOQUSU-YJBOKZPZSA-N
MW416.52 g/mol
LogP2.40
Rot. Bonds6

About (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one

(3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 25004863) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID25004863
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name(3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESC[C@H]1CN(C(=O)C[C@H](N)CSc2ccc(F)cc2)CCN1C(=O)c1cccnc1
InChIInChI=1S/C21H25FN4O2S/c1-15-13-25(9-10-26(15)21(28)16-3-2-8-24-12-16)20(27)11-18(23)14-29-19-6-4-17(22)5-7-19/h2-8,12,15,18H,9-11,13-14,23H2,1H3/t15-,18-/m0/s1
InChIKeyCJPHNAJVOOQUSU-YJBOKZPZSA-N
XLogP2.40
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2-methyl-1-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 163264781
5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 24859861
methyl 4-(4-fluorobenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 44783641
(3R)-3-amino-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44571734
2-(4-fluorophenyl)-1-(2-methylmorpholin-4-yl)-3-pyridin-3-ylpropan-1-one
CID 110310019
[(2S,4S)-4-hydroxy-2-methylpiperidin-1-yl]-pyridin-3-ylmethanone
CID 136582250
1-(2-methylmorpholin-4-yl)-4-pyridin-3-ylbutane-1,4-dione
CID 110631390
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 84511159
(3R)-3-amino-1-(4-hydroxypiperidin-1-yl)-4-phenylsulfanylbutan-1-one
CID 155229480
(4-propan-2-ylsulfanylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802950
(5-methyl-2-propan-2-ylpiperazin-1-yl)-pyridin-3-ylmethanone
CID 82244528
(2,5-dimethylmorpholin-4-yl)-pyridin-3-ylmethanone
CID 110727642

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one (CID 25004863) is (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one is C[C@H]1CN(C(=O)C[C@H](N)CSc2ccc(F)cc2)CCN1C(=O)c1cccnc1.
What is the InChIKey of (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is CJPHNAJVOOQUSU-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-15-13-25(9-10-26(15)21(28)16-3-2-8-24-12-16)20(27)11-18(23)14-29-19-6-4-17(22)5-7-19/h2-8,12,15,18H,9-11,13-14,23H2,1H3/t15-,18-/m0/s1.
What are the key properties of (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one?
(3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 416.52 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(4-fluorophenyl)sulfanyl-1-[(3S)-3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 25004863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).