[(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

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

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Related Compounds

Ro 41-1049
CID 5086
4-(4-Fluorophenyl)-5-[2-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide
CID 10433314
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-4H,5H,6H,7H-pyrido[3,4-d][1,3]thiazol-5-yl]butan-1-one
CID 10388027
(3R)-3-amino-4-(2,5-difluorophenyl)-1-{2-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-pyrido[3,4-d][1,3]thiazol-5-yl}butan-1-one
CID 10412922
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-4H,5H,6H,7H-pyrido[3,4-d][1,3]thiazol-5-yl]butan-1-one
CID 11269712
(3R)-3-amino-4-(2,5-difluorophenyl)-1-{2-methyl-4H,5H,6H,7H-pyrido[4,3-d][1,3]thiazol-5-yl}butan-1-one
CID 23645938
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-4H,5H,6H,7H-pyrido[4,3-d][1,3]thiazol-5-yl]butan-1-one
CID 23645939
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-4H,5H,6H,7H-pyrido[4,3-d][1,3]thiazol-5-yl]butan-1-one
CID 23645940
RO-41-1049 hydrochloride
CID 5311308
N-(2-diethylaminoethyl)-2,4-diphenyl-thiazole-5-carboxamide
CID 54583639
N-{2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}benzamide
CID 7207718
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 7222728

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).