[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

C23H22F3N3O4S — CID 154549481

IUPAC[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
SMILESO=C(c1cc[nH]c1OCC(F)(F)F)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIInChI=1S/C23H22F3N3O4S/c24-23(25,26)13-33-20-16(3-6-27-20)22(30)29-7-4-14(5-8-29)21-28-17(12-34-21)15-1-2-18-19(11-15)32-10-9-31-18/h1-3,6,11-12,14,27H,4-5,7-10,13H2
InChIKeyDZHGYSZBIIEUKE-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.87
Rot. Bonds5

About [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

[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 (PubChem CID 154549481) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154549481
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name[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
SMILESO=C(c1cc[nH]c1OCC(F)(F)F)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
InChIInChI=1S/C23H22F3N3O4S/c24-23(25,26)13-33-20-16(3-6-27-20)22(30)29-7-4-14(5-8-29)21-28-17(12-34-21)15-1-2-18-19(11-15)32-10-9-31-18/h1-3,6,11-12,14,27H,4-5,7-10,13H2
InChIKeyDZHGYSZBIIEUKE-UHFFFAOYSA-N
XLogP4.87
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 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]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone
CID 3833951
ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 4596779
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-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 3755955
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
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
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
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
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-3-yl-1,3-thiazole
CID 62541597
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3688431
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carbothioamide
CID 3823421
[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

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]-[2-(2,2,2-trifluoroethoxy)-1H-pyrrol-3-yl]methanone?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cc[nH]c1OCC(F)(F)F)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]-[2-(2,2,2-trifluoroethoxy)-1H-pyrrol-3-yl]methanone?
The InChIKey is DZHGYSZBIIEUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c24-23(25,26)13-33-20-16(3-6-27-20)22(30)29-7-4-14(5-8-29)21-28-17(12-34-21)15-1-2-18-19(11-15)32-10-9-31-18/h1-3,6,11-12,14,27H,4-5,7-10,13H2.
What are the key properties of [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?
[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 has a molecular weight of 493.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[2-(2,2,2-trifluoroethoxy)-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 154549481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).