4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide

C24H33N3O4S2 — CID 159994919

IUPAC4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.O=S1(=O)CCNCC1
InChIInChI=1S/C20H24N2O2S.C4H9NO2S/c23-25(24)13-11-21(12-14-25)19-15-22(16-19)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;6-8(7)3-1-5-2-4-8/h1-10,19-20H,11-16H2;5H,1-4H2
InChIKeyOHKOKIBYXHIAGG-UHFFFAOYSA-N
MW491.68 g/mol
LogP1.20
Rot. Bonds4

About 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide

4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide (PubChem CID 159994919) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide
PubChem CID159994919
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC Name4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.O=S1(=O)CCNCC1
InChIInChI=1S/C20H24N2O2S.C4H9NO2S/c23-25(24)13-11-21(12-14-25)19-15-22(16-19)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;6-8(7)3-1-5-2-4-8/h1-10,19-20H,11-16H2;5H,1-4H2
InChIKeyOHKOKIBYXHIAGG-UHFFFAOYSA-N
XLogP1.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-benzhydrylazetidin-3-yl)pyrrolidine;pyrrolidine
CID 160596088
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1-(1-benzhydrylazetidin-3-yl)-4-fluoropiperidine
CID 21184137
1-(1-benzhydrylazetidin-3-yl)-4-methylsulfonylpiperazine
CID 21183788
4-piperidin-4-yl-1,4-thiazinane 1,1-dioxide;dihydrochloride
CID 71758395
1-[1-(4-phenylbutan-2-yl)azetidin-3-yl]piperazine
CID 66202032
1-[phenyl(pyridin-4-yl)methyl]piperazine
CID 5035634
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
CID 91581752
1-(1-benzhydrylazetidin-3-yl)pyrazole-4-carboxylic acid
CID 129052797
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide (CID 159994919) is 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.O=S1(=O)CCNCC1.
What is the InChIKey of 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide?
The InChIKey is OHKOKIBYXHIAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.C4H9NO2S/c23-25(24)13-11-21(12-14-25)19-15-22(16-19)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;6-8(7)3-1-5-2-4-8/h1-10,19-20H,11-16H2;5H,1-4H2.
What are the key properties of 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide?
4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide has a molecular weight of 491.68 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 159994919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).