1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone

C23H33N3O4S — CID 56540796

IUPAC1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
SMILESO=C(CC1CCCC1)N1CCN(C(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C23H33N3O4S/c27-21(18-19-6-4-5-7-19)24-10-12-26(13-11-24)23(28)22(20-8-2-1-3-9-20)25-14-16-31(29,30)17-15-25/h1-3,8-9,19,22H,4-7,10-18H2
InChIKeyUWTVIHYKESWXBG-UHFFFAOYSA-N
MW447.60 g/mol
LogP1.71
Rot. Bonds5

About 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone

1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone (PubChem CID 56540796) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
PubChem CID56540796
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
SMILESO=C(CC1CCCC1)N1CCN(C(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C23H33N3O4S/c27-21(18-19-6-4-5-7-19)24-10-12-26(13-11-24)23(28)22(20-8-2-1-3-9-20)25-14-16-31(29,30)17-15-25/h1-3,8-9,19,22H,4-7,10-18H2
InChIKeyUWTVIHYKESWXBG-UHFFFAOYSA-N
XLogP1.71
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone with MolForge

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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-cyclopentyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 110883117
tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516870
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone
CID 56504652
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]-N-pentylpiperidine-4-carboxamide
CID 56573027
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 17477999
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 56516579
2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 121191833
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-piperidin-1-ylethanone
CID 43013126
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone
CID 56540355

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone?
The IUPAC name of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone (CID 56540796) is 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone.
What is the SMILES notation for 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone?
The canonical SMILES for 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone is O=C(CC1CCCC1)N1CCN(C(=O)C(c2ccccc2)N2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone?
The InChIKey is UWTVIHYKESWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c27-21(18-19-6-4-5-7-19)24-10-12-26(13-11-24)23(28)22(20-8-2-1-3-9-20)25-14-16-31(29,30)17-15-25/h1-3,8-9,19,22H,4-7,10-18H2.
What are the key properties of 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone?
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone has a molecular weight of 447.60 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone is sourced from PubChem (CID 56540796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).