1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone

C23H27ClFN3O3S — CID 56516579

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
SMILESO=C(C(c1ccccc1)N1CCS(=O)(=O)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H27ClFN3O3S/c24-20-7-4-8-21(25)19(20)17-26-9-11-28(12-10-26)23(29)22(18-5-2-1-3-6-18)27-13-15-32(30,31)16-14-27/h1-8,22H,9-17H2
InChIKeyXNNCZYXGRMEXNZ-UHFFFAOYSA-N
MW480.01 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone (PubChem CID 56516579) has the molecular formula C23H27ClFN3O3S and a molecular weight of 480.01 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
PubChem CID56516579
Molecular FormulaC23H27ClFN3O3S
Molecular Weight480.01 g/mol
Exact Mass479.14
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
SMILESO=C(C(c1ccccc1)N1CCS(=O)(=O)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H27ClFN3O3S/c24-20-7-4-8-21(25)19(20)17-26-9-11-28(12-10-26)23(29)22(18-5-2-1-3-6-18)27-13-15-32(30,31)16-14-27/h1-8,22H,9-17H2
InChIKeyXNNCZYXGRMEXNZ-UHFFFAOYSA-N
XLogP2.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516688
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 56540796
tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516870
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 19536495
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
CID 19536591
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7316831
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-chlorophenyl)methanone
CID 19329456
N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride
CID 11577062

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone (CID 56516579) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone is O=C(C(c1ccccc1)N1CCS(=O)(=O)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone?
The InChIKey is XNNCZYXGRMEXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O3S/c24-20-7-4-8-21(25)19(20)17-26-9-11-28(12-10-26)23(29)22(18-5-2-1-3-6-18)27-13-15-32(30,31)16-14-27/h1-8,22H,9-17H2.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone has a molecular weight of 480.01 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone is sourced from PubChem (CID 56516579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).