(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone

C18H22FN3OS — CID 120818932

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
SMILESCC1(C)CN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)CCC1N
InChIInChI=1S/C18H22FN3OS/c1-18(2)11-22(8-7-15(18)20)17(23)14-10-21-16(24-14)9-12-3-5-13(19)6-4-12/h3-6,10,15H,7-9,11,20H2,1-2H3
InChIKeyIWSUGLMVJDEMCF-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.07
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone (PubChem CID 120818932) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
PubChem CID120818932
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
SMILESCC1(C)CN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)CCC1N
InChIInChI=1S/C18H22FN3OS/c1-18(2)11-22(8-7-15(18)20)17(23)14-10-21-16(24-14)9-12-3-5-13(19)6-4-12/h3-6,10,15H,7-9,11,20H2,1-2H3
InChIKeyIWSUGLMVJDEMCF-UHFFFAOYSA-N
XLogP3.07
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 124611845
[(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
[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone
CID 124694697
(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-methoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 120816382
1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355806
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 120819745
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-difluorophenyl)methanone
CID 115276649
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 114267652
[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958909
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 120815955

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone (CID 120818932) is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone is CC1(C)CN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)CCC1N.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone?
The InChIKey is IWSUGLMVJDEMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-18(2)11-22(8-7-15(18)20)17(23)14-10-21-16(24-14)9-12-3-5-13(19)6-4-12/h3-6,10,15H,7-9,11,20H2,1-2H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone has a molecular weight of 347.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 120818932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).