2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone

C18H22FN3O3S — CID 164634203

IUPAC2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESCc1ccc(F)c(CC(=O)N2CCCS(=O)(=O)C[C@H]2c2cnn(C)c2)c1
InChIInChI=1S/C18H22FN3O3S/c1-13-4-5-16(19)14(8-13)9-18(23)22-6-3-7-26(24,25)12-17(22)15-10-20-21(2)11-15/h4-5,8,10-11,17H,3,6-7,9,12H2,1-2H3/t17-/m0/s1
InChIKeyDWKPBPNOVKNHEZ-KRWDZBQOSA-N
MW379.46 g/mol
LogP1.80
Rot. Bonds3

About 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone

2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (PubChem CID 164634203) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
PubChem CID164634203
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESCc1ccc(F)c(CC(=O)N2CCCS(=O)(=O)C[C@H]2c2cnn(C)c2)c1
InChIInChI=1S/C18H22FN3O3S/c1-13-4-5-16(19)14(8-13)9-18(23)22-6-3-7-26(24,25)12-17(22)15-10-20-21(2)11-15/h4-5,8,10-11,17H,3,6-7,9,12H2,1-2H3/t17-/m0/s1
InChIKeyDWKPBPNOVKNHEZ-KRWDZBQOSA-N
XLogP1.80
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (CID 164634203) is 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is Cc1ccc(F)c(CC(=O)N2CCCS(=O)(=O)C[C@H]2c2cnn(C)c2)c1.
What is the InChIKey of 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The InChIKey is DWKPBPNOVKNHEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-13-4-5-16(19)14(8-13)9-18(23)22-6-3-7-26(24,25)12-17(22)15-10-20-21(2)11-15/h4-5,8,10-11,17H,3,6-7,9,12H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone has a molecular weight of 379.46 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methylphenyl)-1-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 164634203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).