[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C18H20FN3O3S — CID 128991987

IUPAC[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCn1cc(C2CS(=O)(=O)CCN2C(=O)C2CC2c2ccc(F)cc2)cn1
InChIInChI=1S/C18H20FN3O3S/c1-21-10-13(9-20-21)17-11-26(24,25)7-6-22(17)18(23)16-8-15(16)12-2-4-14(19)5-3-12/h2-5,9-10,15-17H,6-8,11H2,1H3
InChIKeyDNGWUMPEVYXUIR-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.66
Rot. Bonds3

About [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 128991987) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID128991987
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCn1cc(C2CS(=O)(=O)CCN2C(=O)C2CC2c2ccc(F)cc2)cn1
InChIInChI=1S/C18H20FN3O3S/c1-21-10-13(9-20-21)17-11-26(24,25)7-6-22(17)18(23)16-8-15(16)12-2-4-14(19)5-3-12/h2-5,9-10,15-17H,6-8,11H2,1H3
InChIKeyDNGWUMPEVYXUIR-UHFFFAOYSA-N
XLogP1.66
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590717
(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129332670
[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone
CID 129332701
(2-methylfuran-3-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996882
[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 129428018
(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 136574063
1-[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(4-fluorophenyl)ethanone
CID 129341675
[(2R)-4-methyl-2-phenylpiperazin-1-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124743790
N-(furan-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 154737989
(5-ethylfuran-2-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996929
3-(5-methylfuran-2-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]propan-1-one
CID 129338946
2-(2,4-difluorophenyl)-1-[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 128966044

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 128991987) is [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is Cn1cc(C2CS(=O)(=O)CCN2C(=O)C2CC2c2ccc(F)cc2)cn1.
What is the InChIKey of [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is DNGWUMPEVYXUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-21-10-13(9-20-21)17-11-26(24,25)7-6-22(17)18(23)16-8-15(16)12-2-4-14(19)5-3-12/h2-5,9-10,15-17H,6-8,11H2,1H3.
What are the key properties of [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 377.44 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 128991987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).