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

C23H28F2N4O3S — CID 141382664

IUPAC[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(=O)CC1)N1CC(c2ccc(OC(F)F)cc2)CC(c2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C23H28F2N4O3S/c24-22(25)32-19-5-3-15(4-6-19)17-11-18(21-12-20(26-27-21)16-1-2-16)14-29(13-17)23(30)28-7-9-33(31)10-8-28/h3-6,12,16-18,22H,1-2,7-11,13-14H2,(H,26,27)
InChIKeyCUSRVNWGGVFDAZ-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.65
Rot. Bonds5

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

[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 141382664) has the molecular formula C23H28F2N4O3S and a molecular weight of 478.57 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-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-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID141382664
Molecular FormulaC23H28F2N4O3S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(N1CCS(=O)CC1)N1CC(c2ccc(OC(F)F)cc2)CC(c2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C23H28F2N4O3S/c24-22(25)32-19-5-3-15(4-6-19)17-11-18(21-12-20(26-27-21)16-1-2-16)14-29(13-17)23(30)28-7-9-33(31)10-8-28/h3-6,12,16-18,22H,1-2,7-11,13-14H2,(H,26,27)
InChIKeyCUSRVNWGGVFDAZ-UHFFFAOYSA-N
XLogP3.65
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-oxo-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-oxo-1,4-thiazinan-4-yl)methanone (CID 141382664) is [3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-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-oxo-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-oxo-1,4-thiazinan-4-yl)methanone is O=C(N1CCS(=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-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is CUSRVNWGGVFDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3S/c24-22(25)32-19-5-3-15(4-6-19)17-11-18(21-12-20(26-27-21)16-1-2-16)14-29(13-17)23(30)28-7-9-33(31)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-oxo-1,4-thiazinan-4-yl)methanone?
[3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-[4-(difluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 478.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 141382664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).