[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone

C25H24F3N3O4S — CID 3833951

IUPAC[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCCOc1cc(C(F)(F)F)cnc1C(=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIInChI=1S/C25H24F3N3O4S/c1-2-33-21-12-17(25(26,27)28)13-29-22(21)24(32)31-7-5-15(6-8-31)23-30-18(14-36-23)16-3-4-19-20(11-16)35-10-9-34-19/h3-4,11-15H,2,5-10H2,1H3
InChIKeyOYZNUXXTFBDGNP-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.41
Rot. Bonds5

About [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone

[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 3833951) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID3833951
Molecular FormulaC25H24F3N3O4S
Molecular Weight519.55 g/mol
Exact Mass519.14
IUPAC Name[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCCOc1cc(C(F)(F)F)cnc1C(=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIInChI=1S/C25H24F3N3O4S/c1-2-33-21-12-17(25(26,27)28)13-29-22(21)24(32)31-7-5-15(6-8-31)23-30-18(14-36-23)16-3-4-19-20(11-16)35-10-9-34-19/h3-4,11-15H,2,5-10H2,1H3
InChIKeyOYZNUXXTFBDGNP-UHFFFAOYSA-N
XLogP5.41
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Related Compounds

[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1H-pyrrol-3-yl]methanone
CID 154549481
ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 4596779
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3688431
methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate
CID 3705753
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3595042
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3741284
3-(4-chlorophenyl)sulfonyl-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 3860145
[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3703071
N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3715311
3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 5160766
[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 3755955
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4,5-dichloro-1,2-thiazol-3-yl)methanone
CID 3872371

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone (CID 3833951) is [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone is CCOc1cc(C(F)(F)F)cnc1C(=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1.
What is the InChIKey of [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is OYZNUXXTFBDGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c1-2-33-21-12-17(25(26,27)28)13-29-22(21)24(32)31-7-5-15(6-8-31)23-30-18(14-36-23)16-3-4-19-20(11-16)35-10-9-34-19/h3-4,11-15H,2,5-10H2,1H3.
What are the key properties of [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone?
[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 519.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 3833951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).