2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine

C18H26F3N3OS — CID 142296710

IUPAC2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine
SMILESCC/C=C(\C=C(/C)F)OC1CCN(C(CN)c2scnc2C(F)F)CC1
InChIInChI=1S/C18H26F3N3OS/c1-3-4-14(9-12(2)19)25-13-5-7-24(8-6-13)15(10-22)17-16(18(20)21)23-11-26-17/h4,9,11,13,15,18H,3,5-8,10,22H2,1-2H3/b12-9+,14-4+
InChIKeyOUWSVYIIONYLEQ-ISLLAGQOSA-N
MW389.49 g/mol
LogP4.73
Rot. Bonds8

About 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine

2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine (PubChem CID 142296710) has the molecular formula C18H26F3N3OS and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine
PubChem CID142296710
Molecular FormulaC18H26F3N3OS
Molecular Weight389.49 g/mol
Exact Mass389.17
IUPAC Name2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine
SMILESCC/C=C(\C=C(/C)F)OC1CCN(C(CN)c2scnc2C(F)F)CC1
InChIInChI=1S/C18H26F3N3OS/c1-3-4-14(9-12(2)19)25-13-5-7-24(8-6-13)15(10-22)17-16(18(20)21)23-11-26-17/h4,9,11,13,15,18H,3,5-8,10,22H2,1-2H3/b12-9+,14-4+
InChIKeyOUWSVYIIONYLEQ-ISLLAGQOSA-N
XLogP4.73
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-4-[[1-[2-amino-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-methyl-5-(methylideneamino)penta-2,4-dienenitrile
CID 167120422
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]piperidin-1-yl]ethanamine
CID 164530257
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-fluoropyridazin-3-yl)oxymethyl]piperidin-1-yl]ethanamine
CID 164530260
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(pyrazolo[1,5-a]pyrimidin-5-yloxymethyl)piperidin-1-yl]ethanamine
CID 164530310
N-[(Z)-1-[[1-[1-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-nitrosoethyl]piperidin-4-yl]methoxy]-2-fluoro-2-(methylideneamino)ethenyl]ethanimine
CID 174013628
2-[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 134314418
2-(4-methyl-1,3-thiazol-5-yl)-2-(4-phenoxypiperidin-1-yl)ethanamine
CID 118297265
N-[(E)-1-[[1-[2-[(2-chloro-6-fluorobenzoyl)amino]-1-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]piperidin-4-yl]methoxy]-2-(methylideneamino)ethenyl]ethanimidoyl fluoride
CID 174013635
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517820
2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
CID 164517813
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517866
N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide
CID 164517801

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine (CID 142296710) is 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine is CC/C=C(\C=C(/C)F)OC1CCN(C(CN)c2scnc2C(F)F)CC1.
What is the InChIKey of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine?
The InChIKey is OUWSVYIIONYLEQ-ISLLAGQOSA-N. The full InChI is InChI=1S/C18H26F3N3OS/c1-3-4-14(9-12(2)19)25-13-5-7-24(8-6-13)15(10-22)17-16(18(20)21)23-11-26-17/h4,9,11,13,15,18H,3,5-8,10,22H2,1-2H3/b12-9+,14-4+.
What are the key properties of 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine?
2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine has a molecular weight of 389.49 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(2E,4E)-2-fluorohepta-2,4-dien-4-yl]oxypiperidin-1-yl]ethanamine is sourced from PubChem (CID 142296710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).