(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

C16H18FN3O3S — CID 136574063

IUPAC(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESCn1cc(C2CS(=O)(=O)CCCN2C(=O)c2cccc(F)c2)cn1
InChIInChI=1S/C16H18FN3O3S/c1-19-10-13(9-18-19)15-11-24(22,23)7-3-6-20(15)16(21)12-4-2-5-14(17)8-12/h2,4-5,8-10,15H,3,6-7,11H2,1H3
InChIKeyLNWKCWLHWSJWPH-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.56
Rot. Bonds2

About (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (PubChem CID 136574063) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
PubChem CID136574063
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESCn1cc(C2CS(=O)(=O)CCCN2C(=O)c2cccc(F)c2)cn1
InChIInChI=1S/C16H18FN3O3S/c1-19-10-13(9-18-19)15-11-24(22,23)7-3-6-20(15)16(21)12-4-2-5-14(17)8-12/h2,4-5,8-10,15H,3,6-7,11H2,1H3
InChIKeyLNWKCWLHWSJWPH-UHFFFAOYSA-N
XLogP1.56
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128991987
[2-(3-fluorophenyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 70739283
[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 129000053
[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 129428018
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95569597
1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340686
(2-methylfuran-3-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996882
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
1-[3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 95348934
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120922386

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (CID 136574063) is (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is Cn1cc(C2CS(=O)(=O)CCCN2C(=O)c2cccc(F)c2)cn1.
What is the InChIKey of (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is LNWKCWLHWSJWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-19-10-13(9-18-19)15-11-24(22,23)7-3-6-20(15)16(21)12-4-2-5-14(17)8-12/h2,4-5,8-10,15H,3,6-7,11H2,1H3.
What are the key properties of (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 351.40 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 136574063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).