ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate

C25H30FN5O4S — CID 11963412

IUPACethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2onc(-c3ccc(F)cc3)c2-c2nc(C(=O)NC(C)C)cs2)CC1
InChIInChI=1S/C25H30FN5O4S/c1-4-34-25(33)31-11-9-18(10-12-31)27-13-20-21(22(30-35-20)16-5-7-17(26)8-6-16)24-29-19(14-36-24)23(32)28-15(2)3/h5-8,14-15,18,27H,4,9-13H2,1-3H3,(H,28,32)
InChIKeyKZFPYLRFCSEQEM-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.45
Rot. Bonds8

About ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate

ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate (PubChem CID 11963412) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate
PubChem CID11963412
Molecular FormulaC25H30FN5O4S
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Nameethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2onc(-c3ccc(F)cc3)c2-c2nc(C(=O)NC(C)C)cs2)CC1
InChIInChI=1S/C25H30FN5O4S/c1-4-34-25(33)31-11-9-18(10-12-31)27-13-20-21(22(30-35-20)16-5-7-17(26)8-6-16)24-29-19(14-36-24)23(32)28-15(2)3/h5-8,14-15,18,27H,4,9-13H2,1-3H3,(H,28,32)
InChIKeyKZFPYLRFCSEQEM-UHFFFAOYSA-N
XLogP4.45
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-benzyl-2-(3-benzylisoxazol-5-yl)-4-methylthiazole-5-carboxamide
CID 24960062
N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 25126378
US11306078, Example 4.070
CID 141678013
US11306078, Example 1.031
CID 141749003
US11306078, Example 1.068
CID 141749005
US11306078, Example 1.033
CID 141749047
N-butyl-4-[4-[3-(2-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 76319699
US10640533, Identification number CX13-605
CID 118673085
4-[4-(5-Methyl-3-phenyl-4-isoxazolyl)-2-thiazolyl]-piperidine
CID 51064026
5-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 25459543
3-(2-Fluorophenyl)-5-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 26320559
N-((5-(4-fluorophenyl)isoxazol-3-yl)methyl)-2,4-dimethylthiazole-5-carboxamide
CID 45511193

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate (CID 11963412) is ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2onc(-c3ccc(F)cc3)c2-c2nc(C(=O)NC(C)C)cs2)CC1.
What is the InChIKey of ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is KZFPYLRFCSEQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-4-34-25(33)31-11-9-18(10-12-31)27-13-20-21(22(30-35-20)16-5-7-17(26)8-6-16)24-29-19(14-36-24)23(32)28-15(2)3/h5-8,14-15,18,27H,4,9-13H2,1-3H3,(H,28,32).
What are the key properties of ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate?
ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 11963412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).