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

C23H28F2N4O4S — CID 141382666

IUPAC[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(=O)(=O)CC1)N1CC(c2ccc(OC(F)F)cc2)CC(c2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C23H28F2N4O4S/c24-22(25)33-19-5-3-15(4-6-19)17-11-18(21-12-20(26-27-21)16-1-2-16)14-29(13-17)23(30)28-7-9-34(31,32)10-8-28/h3-6,12,16-18,22H,1-2,7-11,13-14H2,(H,26,27)
InChIKeyLNKUZWOXBNAQIJ-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.31
Rot. Bonds5

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

[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 141382666) has the molecular formula C23H28F2N4O4S and a molecular weight of 494.56 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID141382666
Molecular FormulaC23H28F2N4O4S
Molecular Weight494.56 g/mol
Exact Mass494.18
IUPAC Name[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(=O)(=O)CC1)N1CC(c2ccc(OC(F)F)cc2)CC(c2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C23H28F2N4O4S/c24-22(25)33-19-5-3-15(4-6-19)17-11-18(21-12-20(26-27-21)16-1-2-16)14-29(13-17)23(30)28-7-9-34(31,32)10-8-28/h3-6,12,16-18,22H,1-2,7-11,13-14H2,(H,26,27)
InChIKeyLNKUZWOXBNAQIJ-UHFFFAOYSA-N
XLogP3.31
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 141382666) is [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(N1CCS(=O)(=O)CC1)N1CC(c2ccc(OC(F)F)cc2)CC(c2cc(C3CC3)[nH]n2)C1.
What is the InChIKey of [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is LNKUZWOXBNAQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O4S/c24-22(25)33-19-5-3-15(4-6-19)17-11-18(21-12-20(26-27-21)16-1-2-16)14-29(13-17)23(30)28-7-9-34(31,32)10-8-28/h3-6,12,16-18,22H,1-2,7-11,13-14H2,(H,26,27).
What are the key properties of [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 494.56 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 141382666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).