2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone

C28H36N2O4S — CID 56504652

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)C(c3ccccc3)N3CCS(=O)(=O)CC3)CC2)cc1
InChIInChI=1S/C28H36N2O4S/c1-21(2)20-22-8-10-24(11-9-22)27(31)25-12-14-30(15-13-25)28(32)26(23-6-4-3-5-7-23)29-16-18-35(33,34)19-17-29/h3-11,21,25-26H,12-20H2,1-2H3
InChIKeyQBRRGJHSBGHDOQ-UHFFFAOYSA-N
MW496.67 g/mol
LogP3.78
Rot. Bonds7

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone

2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone (PubChem CID 56504652) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone
PubChem CID56504652
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone
SMILESCC(C)Cc1ccc(C(=O)C2CCN(C(=O)C(c3ccccc3)N3CCS(=O)(=O)CC3)CC2)cc1
InChIInChI=1S/C28H36N2O4S/c1-21(2)20-22-8-10-24(11-9-22)27(31)25-12-14-30(15-13-25)28(32)26(23-6-4-3-5-7-23)29-16-18-35(33,34)19-17-29/h3-11,21,25-26H,12-20H2,1-2H3
InChIKeyQBRRGJHSBGHDOQ-UHFFFAOYSA-N
XLogP3.78
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]-N-pentylpiperidine-4-carboxamide
CID 56573027
2-amino-3-methyl-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]pentan-1-one
CID 119734570
ethyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516688
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 56540796
1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]piperidine-4-carboxylic acid
CID 119349525
3-[1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 55707536
[1-(3-methylbenzoyl)piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707739
N-[2-methyl-5-[4-[4-(2-methylpropyl)benzoyl]piperidine-1-carbonyl]phenyl]benzamide
CID 55723196
tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516870
[4-(2-methylpropyl)phenyl]-[1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-4-yl]methanone
CID 51115939
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
CID 60500740
(2S)-2-amino-1-(4-benzoylpiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119699780

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone (CID 56504652) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone is CC(C)Cc1ccc(C(=O)C2CCN(C(=O)C(c3ccccc3)N3CCS(=O)(=O)CC3)CC2)cc1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is QBRRGJHSBGHDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-21(2)20-22-8-10-24(11-9-22)27(31)25-12-14-30(15-13-25)28(32)26(23-6-4-3-5-7-23)29-16-18-35(33,34)19-17-29/h3-11,21,25-26H,12-20H2,1-2H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 496.67 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 56504652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).