(2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone

C21H27FN4O2S — CID 25276578

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)s1
InChIInChI=1S/C21H27FN4O2S/c1-14-20(29-15(2)23-14)21(28)26-8-7-18(19(27)13-26)25-11-9-24(10-12-25)17-6-4-3-5-16(17)22/h3-6,18-19,27H,7-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyPEKDXXKINLQMOJ-RTBURBONSA-N
MW418.54 g/mol
LogP2.30
Rot. Bonds3

About (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone (PubChem CID 25276578) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone
PubChem CID25276578
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)s1
InChIInChI=1S/C21H27FN4O2S/c1-14-20(29-15(2)23-14)21(28)26-8-7-18(19(27)13-26)25-11-9-24(10-12-25)17-6-4-3-5-16(17)22/h3-6,18-19,27H,7-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyPEKDXXKINLQMOJ-RTBURBONSA-N
XLogP2.30
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 25276447
[4-(2-fluorophenyl)piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 39080857
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179
(2,4-dimethyl-1,3-thiazol-5-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581415
[4-(2-fluorophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 26584846
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 103805034
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 121017568
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 42537522
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone
CID 126891681
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(2-methylbenzimidazol-1-yl)pyrrolidin-1-yl]methanone
CID 121193939
[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 25288378
[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 24817356

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone (CID 25276578) is (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone is Cc1nc(C)c(C(=O)N2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is PEKDXXKINLQMOJ-RTBURBONSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-14-20(29-15(2)23-14)21(28)26-8-7-18(19(27)13-26)25-11-9-24(10-12-25)17-6-4-3-5-16(17)22/h3-6,18-19,27H,7-13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 418.54 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 25276578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).