1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride

C18H28ClN3O3S — CID 154578380

IUPAC1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride
SMILESCl.NCC1(c2ccccc2)CCN(C(=O)CN2CCCCS2(=O)=O)CC1
InChIInChI=1S/C18H27N3O3S.ClH/c19-15-18(16-6-2-1-3-7-16)8-11-20(12-9-18)17(22)14-21-10-4-5-13-25(21,23)24;/h1-3,6-7H,4-5,8-15,19H2;1H
InChIKeyGTBTYKHCMOEHMC-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.35
Rot. Bonds4

About 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride

1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride (PubChem CID 154578380) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride
PubChem CID154578380
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride
SMILESCl.NCC1(c2ccccc2)CCN(C(=O)CN2CCCCS2(=O)=O)CC1
InChIInChI=1S/C18H27N3O3S.ClH/c19-15-18(16-6-2-1-3-7-16)8-11-20(12-9-18)17(22)14-21-10-4-5-13-25(21,23)24;/h1-3,6-7H,4-5,8-15,19H2;1H
InChIKeyGTBTYKHCMOEHMC-UHFFFAOYSA-N
XLogP1.35
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride with MolForge

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Related Compounds

1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-ethoxybutan-1-one
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CID 99840592
1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropan-2-one
CID 62023614
ethyl 1-[2-(1,1-dioxothiazinan-2-yl)acetyl]piperidine-4-carboxylate
CID 110687694
(1-benzyl-4-phenylpiperidin-4-yl)methanamine;hydrochloride
CID 170875383
N-(3-aminopropyl)-N-benzyl-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide;hydrochloride
CID 120649716
N-benzyl-2-(1,1-dioxothiazinan-2-yl)-N-propan-2-ylacetamide
CID 110687706
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 75473448
3-(1,1-dioxothiazinan-2-yl)-N-phenylpropanamide
CID 110687886
N-[(1-phenylcyclopentyl)methyl]-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 44667750
[4-(aminomethyl)-4-phenylpiperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 166291641
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-spiro[2H-indole-3,4'-oxane]-1-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride?
The IUPAC name of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride (CID 154578380) is 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride is Cl.NCC1(c2ccccc2)CCN(C(=O)CN2CCCCS2(=O)=O)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride?
The InChIKey is GTBTYKHCMOEHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c19-15-18(16-6-2-1-3-7-16)8-11-20(12-9-18)17(22)14-21-10-4-5-13-25(21,23)24;/h1-3,6-7H,4-5,8-15,19H2;1H.
What are the key properties of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride?
1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 154578380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).