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

C17H20FN3OS — CID 118753289

IUPAC[(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC[C@H]2CN)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H20FN3OS/c1-11-20-15(16(23-11)12-5-7-13(18)8-6-12)17(22)21-9-3-2-4-14(21)10-19/h5-8,14H,2-4,9-10,19H2,1H3/t14-/m0/s1
InChIKeyROGJKNXMZYYHHM-AWEZNQCLSA-N
MW333.43 g/mol
LogP3.21
Rot. Bonds3

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

[(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118753289) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118753289
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name[(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC[C@H]2CN)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H20FN3OS/c1-11-20-15(16(23-11)12-5-7-13(18)8-6-12)17(22)21-9-3-2-4-14(21)10-19/h5-8,14H,2-4,9-10,19H2,1H3/t14-/m0/s1
InChIKeyROGJKNXMZYYHHM-AWEZNQCLSA-N
XLogP3.21
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118753289) is [(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCC[C@H]2CN)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is ROGJKNXMZYYHHM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-11-20-15(16(23-11)12-5-7-13(18)8-6-12)17(22)21-9-3-2-4-14(21)10-19/h5-8,14H,2-4,9-10,19H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 333.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118753289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).