(4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone

C24H30N2O3S — CID 7517018

IUPAC(4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone
SMILESCc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C24H30N2O3S/c1-19-9-10-22(18-23(19)26-13-5-6-16-30(26,28)29)24(27)25-14-11-21(12-15-25)17-20-7-3-2-4-8-20/h2-4,7-10,18,21H,5-6,11-17H2,1H3
InChIKeyDEXHTVKCLJYGOL-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.02
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone

(4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone (PubChem CID 7517018) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone
PubChem CID7517018
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name(4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone
SMILESCc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C24H30N2O3S/c1-19-9-10-22(18-23(19)26-13-5-6-16-30(26,28)29)24(27)25-14-11-21(12-15-25)17-20-7-3-2-4-8-20/h2-4,7-10,18,21H,5-6,11-17H2,1H3
InChIKeyDEXHTVKCLJYGOL-UHFFFAOYSA-N
XLogP4.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 7686257
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-(6-piperidin-1-yl-3-pyridinyl)methanone
CID 109152306
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7685858
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
CID 138530082
(4-benzylpiperidin-1-yl)-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 99289952
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone (CID 7517018) is (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone is Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCCCS1(=O)=O.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone?
The InChIKey is DEXHTVKCLJYGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-19-9-10-22(18-23(19)26-13-5-6-16-30(26,28)29)24(27)25-14-11-21(12-15-25)17-20-7-3-2-4-8-20/h2-4,7-10,18,21H,5-6,11-17H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone?
(4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone has a molecular weight of 426.58 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]methanone is sourced from PubChem (CID 7517018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).