[3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C23H30F2N4O5S — CID 141382658

IUPAC[3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCOCCc1cc(C2CC(c3ccc(OC(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)n[nH]1
InChIInChI=1S/C23H30F2N4O5S/c1-33-9-6-19-13-21(27-26-19)18-12-17(16-2-4-20(5-3-16)34-22(24)25)14-29(15-18)23(30)28-7-10-35(31,32)11-8-28/h2-5,13,17-18,22H,6-12,14-15H2,1H3,(H,26,27)
InChIKeyCWKXPGBLAFCFPO-UHFFFAOYSA-N
MW512.58 g/mol
LogP2.62
Rot. Bonds7

About [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 141382658) has the molecular formula C23H30F2N4O5S and a molecular weight of 512.58 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID141382658
Molecular FormulaC23H30F2N4O5S
Molecular Weight512.58 g/mol
Exact Mass512.19
IUPAC Name[3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCOCCc1cc(C2CC(c3ccc(OC(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)n[nH]1
InChIInChI=1S/C23H30F2N4O5S/c1-33-9-6-19-13-21(27-26-19)18-12-17(16-2-4-20(5-3-16)34-22(24)25)14-29(15-18)23(30)28-7-10-35(31,32)11-8-28/h2-5,13,17-18,22H,6-12,14-15H2,1H3,(H,26,27)
InChIKeyCWKXPGBLAFCFPO-UHFFFAOYSA-N
XLogP2.62
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241403
[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 141382635
[3-(3,4-dimethylphenyl)-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 141241434
(4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241513
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241481
(4-hydroxypiperidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241331
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 141382651
(3-hydroxypyrrolidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241354
5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
CID 58116579
[3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 68774356
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(2-methoxyethoxy)-1,2,4-oxadiazol-5-yl]-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]methanone
CID 58116477
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141402711

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 141382658) is [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is COCCc1cc(C2CC(c3ccc(OC(F)F)cc3)CN(C(=O)N3CCS(=O)(=O)CC3)C2)n[nH]1.
What is the InChIKey of [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is CWKXPGBLAFCFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O5S/c1-33-9-6-19-13-21(27-26-19)18-12-17(16-2-4-20(5-3-16)34-22(24)25)14-29(15-18)23(30)28-7-10-35(31,32)11-8-28/h2-5,13,17-18,22H,6-12,14-15H2,1H3,(H,26,27).
What are the key properties of [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 512.58 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)phenyl]-5-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 141382658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).