[(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone

C25H30FN5OS — CID 71715614

IUPAC[(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone
SMILESCCc1cnc(NC[C@@H]2[C@H](CC)CCCN2C(=O)c2sc(C)nc2-c2ccc(F)cc2)nc1
InChIInChI=1S/C25H30FN5OS/c1-4-17-13-27-25(28-14-17)29-15-21-18(5-2)7-6-12-31(21)24(32)23-22(30-16(3)33-23)19-8-10-20(26)11-9-19/h8-11,13-14,18,21H,4-7,12,15H2,1-3H3,(H,27,28,29)/t18-,21-/m1/s1
InChIKeyNFUPAXMVFAFQFL-WIYYLYMNSA-N
MW467.61 g/mol
LogP5.35
Rot. Bonds7

About [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone

[(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 71715614) has the molecular formula C25H30FN5OS and a molecular weight of 467.61 g/mol. Its IUPAC name is [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone
PubChem CID71715614
Molecular FormulaC25H30FN5OS
Molecular Weight467.61 g/mol
Exact Mass467.22
IUPAC Name[(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone
SMILESCCc1cnc(NC[C@@H]2[C@H](CC)CCCN2C(=O)c2sc(C)nc2-c2ccc(F)cc2)nc1
InChIInChI=1S/C25H30FN5OS/c1-4-17-13-27-25(28-14-17)29-15-21-18(5-2)7-6-12-31(21)24(32)23-22(30-16(3)33-23)19-8-10-20(26)11-9-19/h8-11,13-14,18,21H,4-7,12,15H2,1-3H3,(H,27,28,29)/t18-,21-/m1/s1
InChIKeyNFUPAXMVFAFQFL-WIYYLYMNSA-N
XLogP5.35
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130298672
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67089896
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123481519
[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-[2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 71715104
(2R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 39309690
ethane;[(2S)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanone;molecular hydrogen
CID 155735370
[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 170977484
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone
CID 67090522
N-[[(1S,2S,5R)-3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 66998605
[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 123566182
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
CID 125008432

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone (CID 71715614) is [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone is CCc1cnc(NC[C@@H]2[C@H](CC)CCCN2C(=O)c2sc(C)nc2-c2ccc(F)cc2)nc1.
What is the InChIKey of [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is NFUPAXMVFAFQFL-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H30FN5OS/c1-4-17-13-27-25(28-14-17)29-15-21-18(5-2)7-6-12-31(21)24(32)23-22(30-16(3)33-23)19-8-10-20(26)11-9-19/h8-11,13-14,18,21H,4-7,12,15H2,1-3H3,(H,27,28,29)/t18-,21-/m1/s1.
What are the key properties of [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone?
[(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 467.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-ethyl-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 71715614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).